(3S)-2-acetyl-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H30N4O2 — CID 47066885

IUPAC(3S)-2-acetyl-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C24H30N4O2/c1-18(29)28-17-21-9-5-4-8-20(21)14-22(28)24(30)26-16-19-10-11-23(25-15-19)27-12-6-2-3-7-13-27/h4-5,8-11,15,22H,2-3,6-7,12-14,16-17H2,1H3,(H,26,30)/t22-/m0/s1
InChIKeyPCVDEEDBHJOHEX-QFIPXVFZSA-N
MW406.53 g/mol
LogP3.05
Rot. Bonds4

About (3S)-2-acetyl-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-acetyl-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 47066885) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is (3S)-2-acetyl-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-acetyl-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID47066885
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name(3S)-2-acetyl-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C24H30N4O2/c1-18(29)28-17-21-9-5-4-8-20(21)14-22(28)24(30)26-16-19-10-11-23(25-15-19)27-12-6-2-3-7-13-27/h4-5,8-11,15,22H,2-3,6-7,12-14,16-17H2,1H3,(H,26,30)/t22-/m0/s1
InChIKeyPCVDEEDBHJOHEX-QFIPXVFZSA-N
XLogP3.05
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-2-acetyl-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

1-(2,2-dimethylpropanoyl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 51120280
(3R)-2-acetyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95292302
2-acetyl-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 154744053
2-acetyl-N-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 111485754
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,2-dimethylpropanamide
CID 71842545
N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]oxane-4-carboxamide
CID 38528657
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 71842552
(3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94197913
3-amino-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]cyclopentane-1-carboxamide
CID 119846498
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-benzhydrylurea
CID 60546666
2,2-dimethyl-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]butanamide
CID 71842567
(2R)-2-amino-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]propanamide
CID 119846624

Frequently Asked Questions

What is the IUPAC name of (3S)-2-acetyl-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-acetyl-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 47066885) is (3S)-2-acetyl-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-acetyl-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-acetyl-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1ccc(N2CCCCCC2)nc1.
What is the InChIKey of (3S)-2-acetyl-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is PCVDEEDBHJOHEX-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-18(29)28-17-21-9-5-4-8-20(21)14-22(28)24(30)26-16-19-10-11-23(25-15-19)27-12-6-2-3-7-13-27/h4-5,8-11,15,22H,2-3,6-7,12-14,16-17H2,1H3,(H,26,30)/t22-/m0/s1.
What are the key properties of (3S)-2-acetyl-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-acetyl-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-acetyl-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 47066885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).