3-tert-butylchromen-2-one;bis(3-tert-butylisoquinoline);4-tert-butylisoquinoline;2-tert-butylnaphthalene;2-tert-butyl-4H-naphthalen-1-one;3-tert-butyl-1H-1,5-naphthyridin-2-one;3-tert-butyl-1H-1,6-naphthyridin-2-one;3-tert-butyl-1H-1,7-naphthyridin-2-one;3-tert-butyl-1H-1,8-naphthyridin-2-one;2-tert-butylquinoline;4-tert-butylquinoline;8-tert-butylquinoline;3-tert-butyl-1H-quinolin-2-one;2-propan-2-yl-4H-isoquinoline-1,3-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione

C202H231N19O12 — CID 158890466

IUPAC3-tert-butylchromen-2-one;bis(3-tert-butylisoquinoline);4-tert-butylisoquinoline;2-tert-butylnaphthalene;2-tert-butyl-4H-naphthalen-1-one;3-tert-butyl-1H-1,5-naphthyridin-2-one;3-tert-butyl-1H-1,6-naphthyridin-2-one;3-tert-butyl-1H-1,7-naphthyridin-2-one;3-tert-butyl-1H-1,8-naphthyridin-2-one;2-tert-butylquinoline;4-tert-butylquinoline;8-tert-butylquinoline;3-tert-butyl-1H-quinolin-2-one;2-propan-2-yl-4H-isoquinoline-1,3-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione
SMILESCC(C)(C)C1=CCc2ccccc2C1=O.CC(C)(C)c1cc2ccccc2[nH]c1=O.CC(C)(C)c1cc2ccccc2cn1.CC(C)(C)c1cc2ccccc2cn1.CC(C)(C)c1cc2ccccc2oc1=O.CC(C)(C)c1cc2cccnc2[nH]c1=O.CC(C)(C)c1cc2ccncc2[nH]c1=O.CC(C)(C)c1cc2cnccc2[nH]c1=O.CC(C)(C)c1cc2ncccc2[nH]c1=O.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1cccc2cccnc12.CC(C)(C)c1ccnc2ccccc12.CC(C)(C)c1cncc2ccccc12.CC(C)N1C(=O)Cc2ccccc2C1=O.CC(C)n1c(=O)[nH]c2cnccc2c1=O
InChIInChI=1S/C14H16O.C14H16.C13H15NO.6C13H15N.C13H14O2.4C12H14N2O.C12H13NO2.C10H11N3O2/c1-14(2,3)12-9-8-10-6-4-5-7-11(10)13(12)15;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-13(2,3)10-8-9-6-4-5-7-11(9)14-12(10)15;1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-13(2,3)12-9-14-8-10-6-4-5-7-11(10)12;2*1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-13(2,3)12-9-8-10-6-4-5-7-11(10)14-12;1-13(2,3)10-8-9-6-4-5-7-11(9)15-12(10)14;1-12(2,3)9-6-8-7-13-5-4-10(8)14-11(9)15;1-12(2,3)9-6-8-4-5-13-7-10(8)14-11(9)15;1-12(2,3)8-7-10-9(14-11(8)15)5-4-6-13-10;1-12(2,3)9-7-8-5-4-6-13-10(8)14-11(9)15;1-8(2)13-11(14)7-9-5-3-4-6-10(9)12(13)15;1-6(2)13-9(14)7-3-4-11-5-8(7)12-10(13)15/h4-7,9H,8H2,1-3H3;4-10H,1-3H3;4-8H,1-3H3,(H,14,15);6*4-9H,1-3H3;4-8H,1-3H3;3*4-7H,1-3H3,(H,14,15);4-7H,1-3H3,(H,13,14,15);3-6,8H,7H2,1-2H3;3-6H,1-2H3,(H,12,15)
InChIKeyJEDYWAHPFKZVDO-UHFFFAOYSA-N
MW3117.19 g/mol
LogP45.81
Rot. Bonds2

About 3-tert-butylchromen-2-one;bis(3-tert-butylisoquinoline);4-tert-butylisoquinoline;2-tert-butylnaphthalene;2-tert-butyl-4H-naphthalen-1-one;3-tert-butyl-1H-1,5-naphthyridin-2-one;3-tert-butyl-1H-1,6-naphthyridin-2-one;3-tert-butyl-1H-1,7-naphthyridin-2-one;3-tert-butyl-1H-1,8-naphthyridin-2-one;2-tert-butylquinoline;4-tert-butylquinoline;8-tert-butylquinoline;3-tert-butyl-1H-quinolin-2-one;2-propan-2-yl-4H-isoquinoline-1,3-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione

3-tert-butylchromen-2-one;bis(3-tert-butylisoquinoline);4-tert-butylisoquinoline;2-tert-butylnaphthalene;2-tert-butyl-4H-naphthalen-1-one;3-tert-butyl-1H-1,5-naphthyridin-2-one;3-tert-butyl-1H-1,6-naphthyridin-2-one;3-tert-butyl-1H-1,7-naphthyridin-2-one;3-tert-butyl-1H-1,8-naphthyridin-2-one;2-tert-butylquinoline;4-tert-butylquinoline;8-tert-butylquinoline;3-tert-butyl-1H-quinolin-2-one;2-propan-2-yl-4H-isoquinoline-1,3-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione (PubChem CID 158890466) has the molecular formula C202H231N19O12 and a molecular weight of 3117.19 g/mol. Its IUPAC name is 3-tert-butylchromen-2-one;bis(3-tert-butylisoquinoline);4-tert-butylisoquinoline;2-tert-butylnaphthalene;2-tert-butyl-4H-naphthalen-1-one;3-tert-butyl-1H-1,5-naphthyridin-2-one;3-tert-butyl-1H-1,6-naphthyridin-2-one;3-tert-butyl-1H-1,7-naphthyridin-2-one;3-tert-butyl-1H-1,8-naphthyridin-2-one;2-tert-butylquinoline;4-tert-butylquinoline;8-tert-butylquinoline;3-tert-butyl-1H-quinolin-2-one;2-propan-2-yl-4H-isoquinoline-1,3-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-tert-butylchromen-2-one;bis(3-tert-butylisoquinoline);4-tert-butylisoquinoline;2-tert-butylnaphthalene;2-tert-butyl-4H-naphthalen-1-one;3-tert-butyl-1H-1,5-naphthyridin-2-one;3-tert-butyl-1H-1,6-naphthyridin-2-one;3-tert-butyl-1H-1,7-naphthyridin-2-one;3-tert-butyl-1H-1,8-naphthyridin-2-one;2-tert-butylquinoline;4-tert-butylquinoline;8-tert-butylquinoline;3-tert-butyl-1H-quinolin-2-one;2-propan-2-yl-4H-isoquinoline-1,3-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione
PubChem CID158890466
Molecular FormulaC202H231N19O12
Molecular Weight3117.19 g/mol
Exact Mass3114.80
IUPAC Name3-tert-butylchromen-2-one;bis(3-tert-butylisoquinoline);4-tert-butylisoquinoline;2-tert-butylnaphthalene;2-tert-butyl-4H-naphthalen-1-one;3-tert-butyl-1H-1,5-naphthyridin-2-one;3-tert-butyl-1H-1,6-naphthyridin-2-one;3-tert-butyl-1H-1,7-naphthyridin-2-one;3-tert-butyl-1H-1,8-naphthyridin-2-one;2-tert-butylquinoline;4-tert-butylquinoline;8-tert-butylquinoline;3-tert-butyl-1H-quinolin-2-one;2-propan-2-yl-4H-isoquinoline-1,3-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione
SMILESCC(C)(C)C1=CCc2ccccc2C1=O.CC(C)(C)c1cc2ccccc2[nH]c1=O.CC(C)(C)c1cc2ccccc2cn1.CC(C)(C)c1cc2ccccc2cn1.CC(C)(C)c1cc2ccccc2oc1=O.CC(C)(C)c1cc2cccnc2[nH]c1=O.CC(C)(C)c1cc2ccncc2[nH]c1=O.CC(C)(C)c1cc2cnccc2[nH]c1=O.CC(C)(C)c1cc2ncccc2[nH]c1=O.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1cccc2cccnc12.CC(C)(C)c1ccnc2ccccc12.CC(C)(C)c1cncc2ccccc12.CC(C)N1C(=O)Cc2ccccc2C1=O.CC(C)n1c(=O)[nH]c2cnccc2c1=O
InChIInChI=1S/C14H16O.C14H16.C13H15NO.6C13H15N.C13H14O2.4C12H14N2O.C12H13NO2.C10H11N3O2/c1-14(2,3)12-9-8-10-6-4-5-7-11(10)13(12)15;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-13(2,3)10-8-9-6-4-5-7-11(9)14-12(10)15;1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-13(2,3)12-9-14-8-10-6-4-5-7-11(10)12;2*1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-13(2,3)12-9-8-10-6-4-5-7-11(10)14-12;1-13(2,3)10-8-9-6-4-5-7-11(9)15-12(10)14;1-12(2,3)9-6-8-7-13-5-4-10(8)14-11(9)15;1-12(2,3)9-6-8-4-5-13-7-10(8)14-11(9)15;1-12(2,3)8-7-10-9(14-11(8)15)5-4-6-13-10;1-12(2,3)9-7-8-5-4-6-13-10(8)14-11(9)15;1-8(2)13-11(14)7-9-5-3-4-6-10(9)12(13)15;1-6(2)13-9(14)7-3-4-11-5-8(7)12-10(13)15/h4-7,9H,8H2,1-3H3;4-10H,1-3H3;4-8H,1-3H3,(H,14,15);6*4-9H,1-3H3;4-8H,1-3H3;3*4-7H,1-3H3,(H,14,15);4-7H,1-3H3,(H,13,14,15);3-6,8H,7H2,1-2H3;3-6H,1-2H3,(H,12,15)
InChIKeyJEDYWAHPFKZVDO-UHFFFAOYSA-N
XLogP45.81
TPSA445.61 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds2
Heavy Atoms233
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003117.19
LogP ≤ 545.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-tert-butylchromen-2-one;bis(3-tert-butylisoquinoline);4-tert-butylisoquinoline;2-tert-butylnaphthalene;2-tert-butyl-4H-naphthalen-1-one;3-tert-butyl-1H-1,5-naphthyridin-2-one;3-tert-butyl-1H-1,6-naphthyridin-2-one;3-tert-butyl-1H-1,7-naphthyridin-2-one;3-tert-butyl-1H-1,8-naphthyridin-2-one;2-tert-butylquinoline;4-tert-butylquinoline;8-tert-butylquinoline;3-tert-butyl-1H-quinolin-2-one;2-propan-2-yl-4H-isoquinoline-1,3-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylchromen-2-one;bis(3-tert-butylisoquinoline);4-tert-butylisoquinoline;2-tert-butylnaphthalene;2-tert-butyl-4H-naphthalen-1-one;3-tert-butyl-1H-1,5-naphthyridin-2-one;3-tert-butyl-1H-1,6-naphthyridin-2-one;3-tert-butyl-1H-1,7-naphthyridin-2-one;3-tert-butyl-1H-1,8-naphthyridin-2-one;2-tert-butylquinoline;4-tert-butylquinoline;8-tert-butylquinoline;3-tert-butyl-1H-quinolin-2-one;2-propan-2-yl-4H-isoquinoline-1,3-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 3-tert-butylchromen-2-one;bis(3-tert-butylisoquinoline);4-tert-butylisoquinoline;2-tert-butylnaphthalene;2-tert-butyl-4H-naphthalen-1-one;3-tert-butyl-1H-1,5-naphthyridin-2-one;3-tert-butyl-1H-1,6-naphthyridin-2-one;3-tert-butyl-1H-1,7-naphthyridin-2-one;3-tert-butyl-1H-1,8-naphthyridin-2-one;2-tert-butylquinoline;4-tert-butylquinoline;8-tert-butylquinoline;3-tert-butyl-1H-quinolin-2-one;2-propan-2-yl-4H-isoquinoline-1,3-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione (CID 158890466) is 3-tert-butylchromen-2-one;bis(3-tert-butylisoquinoline);4-tert-butylisoquinoline;2-tert-butylnaphthalene;2-tert-butyl-4H-naphthalen-1-one;3-tert-butyl-1H-1,5-naphthyridin-2-one;3-tert-butyl-1H-1,6-naphthyridin-2-one;3-tert-butyl-1H-1,7-naphthyridin-2-one;3-tert-butyl-1H-1,8-naphthyridin-2-one;2-tert-butylquinoline;4-tert-butylquinoline;8-tert-butylquinoline;3-tert-butyl-1H-quinolin-2-one;2-propan-2-yl-4H-isoquinoline-1,3-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-tert-butylchromen-2-one;bis(3-tert-butylisoquinoline);4-tert-butylisoquinoline;2-tert-butylnaphthalene;2-tert-butyl-4H-naphthalen-1-one;3-tert-butyl-1H-1,5-naphthyridin-2-one;3-tert-butyl-1H-1,6-naphthyridin-2-one;3-tert-butyl-1H-1,7-naphthyridin-2-one;3-tert-butyl-1H-1,8-naphthyridin-2-one;2-tert-butylquinoline;4-tert-butylquinoline;8-tert-butylquinoline;3-tert-butyl-1H-quinolin-2-one;2-propan-2-yl-4H-isoquinoline-1,3-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-tert-butylchromen-2-one;bis(3-tert-butylisoquinoline);4-tert-butylisoquinoline;2-tert-butylnaphthalene;2-tert-butyl-4H-naphthalen-1-one;3-tert-butyl-1H-1,5-naphthyridin-2-one;3-tert-butyl-1H-1,6-naphthyridin-2-one;3-tert-butyl-1H-1,7-naphthyridin-2-one;3-tert-butyl-1H-1,8-naphthyridin-2-one;2-tert-butylquinoline;4-tert-butylquinoline;8-tert-butylquinoline;3-tert-butyl-1H-quinolin-2-one;2-propan-2-yl-4H-isoquinoline-1,3-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione is CC(C)(C)C1=CCc2ccccc2C1=O.CC(C)(C)c1cc2ccccc2[nH]c1=O.CC(C)(C)c1cc2ccccc2cn1.CC(C)(C)c1cc2ccccc2cn1.CC(C)(C)c1cc2ccccc2oc1=O.CC(C)(C)c1cc2cccnc2[nH]c1=O.CC(C)(C)c1cc2ccncc2[nH]c1=O.CC(C)(C)c1cc2cnccc2[nH]c1=O.CC(C)(C)c1cc2ncccc2[nH]c1=O.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1cccc2cccnc12.CC(C)(C)c1ccnc2ccccc12.CC(C)(C)c1cncc2ccccc12.CC(C)N1C(=O)Cc2ccccc2C1=O.CC(C)n1c(=O)[nH]c2cnccc2c1=O.
What is the InChIKey of 3-tert-butylchromen-2-one;bis(3-tert-butylisoquinoline);4-tert-butylisoquinoline;2-tert-butylnaphthalene;2-tert-butyl-4H-naphthalen-1-one;3-tert-butyl-1H-1,5-naphthyridin-2-one;3-tert-butyl-1H-1,6-naphthyridin-2-one;3-tert-butyl-1H-1,7-naphthyridin-2-one;3-tert-butyl-1H-1,8-naphthyridin-2-one;2-tert-butylquinoline;4-tert-butylquinoline;8-tert-butylquinoline;3-tert-butyl-1H-quinolin-2-one;2-propan-2-yl-4H-isoquinoline-1,3-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione?
The InChIKey is JEDYWAHPFKZVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O.C14H16.C13H15NO.6C13H15N.C13H14O2.4C12H14N2O.C12H13NO2.C10H11N3O2/c1-14(2,3)12-9-8-10-6-4-5-7-11(10)13(12)15;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-13(2,3)10-8-9-6-4-5-7-11(9)14-12(10)15;1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-13(2,3)12-9-14-8-10-6-4-5-7-11(10)12;2*1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-13(2,3)12-9-8-10-6-4-5-7-11(10)14-12;1-13(2,3)10-8-9-6-4-5-7-11(9)15-12(10)14;1-12(2,3)9-6-8-7-13-5-4-10(8)14-11(9)15;1-12(2,3)9-6-8-4-5-13-7-10(8)14-11(9)15;1-12(2,3)8-7-10-9(14-11(8)15)5-4-6-13-10;1-12(2,3)9-7-8-5-4-6-13-10(8)14-11(9)15;1-8(2)13-11(14)7-9-5-3-4-6-10(9)12(13)15;1-6(2)13-9(14)7-3-4-11-5-8(7)12-10(13)15/h4-7,9H,8H2,1-3H3;4-10H,1-3H3;4-8H,1-3H3,(H,14,15);6*4-9H,1-3H3;4-8H,1-3H3;3*4-7H,1-3H3,(H,14,15);4-7H,1-3H3,(H,13,14,15);3-6,8H,7H2,1-2H3;3-6H,1-2H3,(H,12,15).
What are the key properties of 3-tert-butylchromen-2-one;bis(3-tert-butylisoquinoline);4-tert-butylisoquinoline;2-tert-butylnaphthalene;2-tert-butyl-4H-naphthalen-1-one;3-tert-butyl-1H-1,5-naphthyridin-2-one;3-tert-butyl-1H-1,6-naphthyridin-2-one;3-tert-butyl-1H-1,7-naphthyridin-2-one;3-tert-butyl-1H-1,8-naphthyridin-2-one;2-tert-butylquinoline;4-tert-butylquinoline;8-tert-butylquinoline;3-tert-butyl-1H-quinolin-2-one;2-propan-2-yl-4H-isoquinoline-1,3-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione?
3-tert-butylchromen-2-one;bis(3-tert-butylisoquinoline);4-tert-butylisoquinoline;2-tert-butylnaphthalene;2-tert-butyl-4H-naphthalen-1-one;3-tert-butyl-1H-1,5-naphthyridin-2-one;3-tert-butyl-1H-1,6-naphthyridin-2-one;3-tert-butyl-1H-1,7-naphthyridin-2-one;3-tert-butyl-1H-1,8-naphthyridin-2-one;2-tert-butylquinoline;4-tert-butylquinoline;8-tert-butylquinoline;3-tert-butyl-1H-quinolin-2-one;2-propan-2-yl-4H-isoquinoline-1,3-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione has a molecular weight of 3117.19 g/mol, XLogP of 45.81, 2 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylchromen-2-one;bis(3-tert-butylisoquinoline);4-tert-butylisoquinoline;2-tert-butylnaphthalene;2-tert-butyl-4H-naphthalen-1-one;3-tert-butyl-1H-1,5-naphthyridin-2-one;3-tert-butyl-1H-1,6-naphthyridin-2-one;3-tert-butyl-1H-1,7-naphthyridin-2-one;3-tert-butyl-1H-1,8-naphthyridin-2-one;2-tert-butylquinoline;4-tert-butylquinoline;8-tert-butylquinoline;3-tert-butyl-1H-quinolin-2-one;2-propan-2-yl-4H-isoquinoline-1,3-dione;3-propan-2-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 158890466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).