propan-2-yl 2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate

C37H42N6O3 — CID 135212088

IUPACpropan-2-yl 2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate
SMILESCc1nc(N)c(-c2ccc3c(c2)CCN(c2ncnc4c2oc2ccccc24)C3)c(N2CCC(C)(C)CC2)c1CC(=O)OC(C)C
InChIInChI=1S/C37H42N6O3/c1-22(2)45-30(44)19-28-23(3)41-35(38)31(33(28)42-16-13-37(4,5)14-17-42)25-10-11-26-20-43(15-12-24(26)18-25)36-34-32(39-21-40-36)27-8-6-7-9-29(27)46-34/h6-11,18,21-22H,12-17,19-20H2,1-5H3,(H2,38,41)
InChIKeyPENWEQSDLXNYCY-UHFFFAOYSA-N
MW618.78 g/mol
LogP7.01
Rot. Bonds6

About propan-2-yl 2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate

propan-2-yl 2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate (PubChem CID 135212088) has the molecular formula C37H42N6O3 and a molecular weight of 618.78 g/mol. Its IUPAC name is propan-2-yl 2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate
PubChem CID135212088
Molecular FormulaC37H42N6O3
Molecular Weight618.78 g/mol
Exact Mass618.33
IUPAC Namepropan-2-yl 2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate
SMILESCc1nc(N)c(-c2ccc3c(c2)CCN(c2ncnc4c2oc2ccccc24)C3)c(N2CCC(C)(C)CC2)c1CC(=O)OC(C)C
InChIInChI=1S/C37H42N6O3/c1-22(2)45-30(44)19-28-23(3)41-35(38)31(33(28)42-16-13-37(4,5)14-17-42)25-10-11-26-20-43(15-12-24(26)18-25)36-34-32(39-21-40-36)27-8-6-7-9-29(27)46-34/h6-11,18,21-22H,12-17,19-20H2,1-5H3,(H2,38,41)
InChIKeyPENWEQSDLXNYCY-UHFFFAOYSA-N
XLogP7.01
TPSA110.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze propan-2-yl 2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate?
The IUPAC name of propan-2-yl 2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate (CID 135212088) is propan-2-yl 2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate.
What is the SMILES notation for propan-2-yl 2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate?
The canonical SMILES for propan-2-yl 2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate is Cc1nc(N)c(-c2ccc3c(c2)CCN(c2ncnc4c2oc2ccccc24)C3)c(N2CCC(C)(C)CC2)c1CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate?
The InChIKey is PENWEQSDLXNYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O3/c1-22(2)45-30(44)19-28-23(3)41-35(38)31(33(28)42-16-13-37(4,5)14-17-42)25-10-11-26-20-43(15-12-24(26)18-25)36-34-32(39-21-40-36)27-8-6-7-9-29(27)46-34/h6-11,18,21-22H,12-17,19-20H2,1-5H3,(H2,38,41).
What are the key properties of propan-2-yl 2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate?
propan-2-yl 2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate has a molecular weight of 618.78 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate is sourced from PubChem (CID 135212088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).