(3S)-N-methyl-2-[(7-oxoazepan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C18H25N3O2 — CID 146134234

IUPAC(3S)-N-methyl-2-[(7-oxoazepan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)[C@@H]1Cc2ccccc2CN1CC1CCNC(=O)CC1
InChIInChI=1S/C18H25N3O2/c1-19-18(23)16-10-14-4-2-3-5-15(14)12-21(16)11-13-6-7-17(22)20-9-8-13/h2-5,13,16H,6-12H2,1H3,(H,19,23)(H,20,22)/t13?,16-/m0/s1
InChIKeyQKLUGPNVZXGCIG-VYIIXAMBSA-N
MW315.42 g/mol
LogP1.08
Rot. Bonds3

About (3S)-N-methyl-2-[(7-oxoazepan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-methyl-2-[(7-oxoazepan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 146134234) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (3S)-N-methyl-2-[(7-oxoazepan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-methyl-2-[(7-oxoazepan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID146134234
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(3S)-N-methyl-2-[(7-oxoazepan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)[C@@H]1Cc2ccccc2CN1CC1CCNC(=O)CC1
InChIInChI=1S/C18H25N3O2/c1-19-18(23)16-10-14-4-2-3-5-15(14)12-21(16)11-13-6-7-17(22)20-9-8-13/h2-5,13,16H,6-12H2,1H3,(H,19,23)(H,20,22)/t13?,16-/m0/s1
InChIKeyQKLUGPNVZXGCIG-VYIIXAMBSA-N
XLogP1.08
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 119929953
(3S)-2-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94032289
2-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 47077883
(3R)-2-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94796629
2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42944005
2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42954947
(2-oxopiperidin-4-yl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155741873
ethyl (4R)-4-(furan-2-yl)-6-[[(3R)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51724575
(3S)-2-[2-[(4S)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 110208202
(3R)-N-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 34202896
(3R)-N'-acetyl-2-benzyl-3,4-dihydro-1H-isoquinoline-3-carbohydrazide
CID 94372692
N-methyl-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 47053628

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-2-[(7-oxoazepan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-methyl-2-[(7-oxoazepan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 146134234) is (3S)-N-methyl-2-[(7-oxoazepan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-methyl-2-[(7-oxoazepan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-methyl-2-[(7-oxoazepan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CNC(=O)[C@@H]1Cc2ccccc2CN1CC1CCNC(=O)CC1.
What is the InChIKey of (3S)-N-methyl-2-[(7-oxoazepan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is QKLUGPNVZXGCIG-VYIIXAMBSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-19-18(23)16-10-14-4-2-3-5-15(14)12-21(16)11-13-6-7-17(22)20-9-8-13/h2-5,13,16H,6-12H2,1H3,(H,19,23)(H,20,22)/t13?,16-/m0/s1.
What are the key properties of (3S)-N-methyl-2-[(7-oxoazepan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-methyl-2-[(7-oxoazepan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 315.42 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-2-[(7-oxoazepan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 146134234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).