6,7-dimethoxy-N-[(3R)-2-oxoazepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C18H25N3O4 — CID 94030524

IUPAC6,7-dimethoxy-N-[(3R)-2-oxoazepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)N[C@@H]1CCCCNC1=O)CC2
InChIInChI=1S/C18H25N3O4/c1-24-15-9-12-6-8-21(11-13(12)10-16(15)25-2)18(23)20-14-5-3-4-7-19-17(14)22/h9-10,14H,3-8,11H2,1-2H3,(H,19,22)(H,20,23)/t14-/m1/s1
InChIKeyYBMGUNPTXQGQJE-CQSZACIVSA-N
MW347.42 g/mol
LogP1.44
Rot. Bonds3

About 6,7-dimethoxy-N-[(3R)-2-oxoazepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

6,7-dimethoxy-N-[(3R)-2-oxoazepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 94030524) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 6,7-dimethoxy-N-[(3R)-2-oxoazepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name6,7-dimethoxy-N-[(3R)-2-oxoazepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID94030524
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name6,7-dimethoxy-N-[(3R)-2-oxoazepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)N[C@@H]1CCCCNC1=O)CC2
InChIInChI=1S/C18H25N3O4/c1-24-15-9-12-6-8-21(11-13(12)10-16(15)25-2)18(23)20-14-5-3-4-7-19-17(14)22/h9-10,14H,3-8,11H2,1-2H3,(H,19,22)(H,20,23)/t14-/m1/s1
InChIKeyYBMGUNPTXQGQJE-CQSZACIVSA-N
XLogP1.44
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2R)-piperidin-2-yl]methanone;hydrochloride
CID 119679753
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 110689690
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 132590660
N-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 43328770
[2-(cyclohexylamino)pyrimidin-5-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109250522
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 55712640
N-(ethoxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 10756207
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-piperidin-4-ylethanone;hydrochloride
CID 119679792
(5-cyclohexyl-1H-pyrazol-4-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70762215
4-[(4-methoxyphenoxy)methyl]-N-(2-oxopiperidin-3-yl)piperidine-1-carboxamide
CID 122556803
6,7-dimethoxy-N-[(2S)-4-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 40961325

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-N-[(3R)-2-oxoazepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 6,7-dimethoxy-N-[(3R)-2-oxoazepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 94030524) is 6,7-dimethoxy-N-[(3R)-2-oxoazepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 6,7-dimethoxy-N-[(3R)-2-oxoazepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 6,7-dimethoxy-N-[(3R)-2-oxoazepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc2c(cc1OC)CN(C(=O)N[C@@H]1CCCCNC1=O)CC2.
What is the InChIKey of 6,7-dimethoxy-N-[(3R)-2-oxoazepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is YBMGUNPTXQGQJE-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-24-15-9-12-6-8-21(11-13(12)10-16(15)25-2)18(23)20-14-5-3-4-7-19-17(14)22/h9-10,14H,3-8,11H2,1-2H3,(H,19,22)(H,20,23)/t14-/m1/s1.
What are the key properties of 6,7-dimethoxy-N-[(3R)-2-oxoazepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
6,7-dimethoxy-N-[(3R)-2-oxoazepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-N-[(3R)-2-oxoazepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 94030524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).