2-tert-butyl-6-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C22H23ClN4O3 — CID 135943501

IUPAC2-tert-butyl-6-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1cc3cc4c(cc3nc1Cl)OCO4)CC2
InChIInChI=1S/C22H23ClN4O3/c1-22(2,3)21-25-15-4-5-27(10-14(15)20(28)26-21)9-13-6-12-7-17-18(30-11-29-17)8-16(12)24-19(13)23/h6-8H,4-5,9-11H2,1-3H3,(H,25,26,28)
InChIKeyWOIWHFJJEVWYER-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.56
Rot. Bonds2

About 2-tert-butyl-6-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-tert-butyl-6-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135943501) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is 2-tert-butyl-6-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135943501
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name2-tert-butyl-6-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1cc3cc4c(cc3nc1Cl)OCO4)CC2
InChIInChI=1S/C22H23ClN4O3/c1-22(2,3)21-25-15-4-5-27(10-14(15)20(28)26-21)9-13-6-12-7-17-18(30-11-29-17)8-16(12)24-19(13)23/h6-8H,4-5,9-11H2,1-3H3,(H,25,26,28)
InChIKeyWOIWHFJJEVWYER-UHFFFAOYSA-N
XLogP3.56
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-6-[(3,5-dichloro-4-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945121
2-tert-butyl-6-[(2,3-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916609
2-tert-butyl-6-[(3-chloro-2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918606
2-tert-butyl-6-[(5-methylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861176
6-[(2-bromo-4-methylphenyl)methyl]-2-tert-butyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917369
2-tert-butyl-6-[(4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919923
2-tert-butyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920102
2-tert-butyl-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919982
2-tert-butyl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917829
2-tert-butyl-6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917449
6-[(2-chloro-7-methylquinolin-3-yl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942974
2-tert-butyl-6-[(1-oxidopyridin-1-ium-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862513

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-tert-butyl-6-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135943501) is 2-tert-butyl-6-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-tert-butyl-6-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-6-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1cc3cc4c(cc3nc1Cl)OCO4)CC2.
What is the InChIKey of 2-tert-butyl-6-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is WOIWHFJJEVWYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-22(2,3)21-25-15-4-5-27(10-14(15)20(28)26-21)9-13-6-12-7-17-18(30-11-29-17)8-16(12)24-19(13)23/h6-8H,4-5,9-11H2,1-3H3,(H,25,26,28).
What are the key properties of 2-tert-butyl-6-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-tert-butyl-6-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 426.90 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135943501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).