(1S)-1-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-N,N-diethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

C27H33N3O4 — CID 51687031

IUPAC(1S)-1-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-N,N-diethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCN(CC)C(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cc2cc(C)cc(C)c2[nH]c1=O
InChIInChI=1S/C27H33N3O4/c1-7-29(8-2)27(32)30-10-9-18-14-22(33-5)23(34-6)15-20(18)25(30)21-13-19-12-16(3)11-17(4)24(19)28-26(21)31/h11-15,25H,7-10H2,1-6H3,(H,28,31)/t25-/m0/s1
InChIKeyUCDSSACENPHUSD-VWLOTQADSA-N
MW463.58 g/mol
LogP4.57
Rot. Bonds5

About (1S)-1-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-N,N-diethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1S)-1-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-N,N-diethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 51687031) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is (1S)-1-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-N,N-diethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1S)-1-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-N,N-diethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID51687031
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name(1S)-1-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-N,N-diethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCN(CC)C(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cc2cc(C)cc(C)c2[nH]c1=O
InChIInChI=1S/C27H33N3O4/c1-7-29(8-2)27(32)30-10-9-18-14-22(33-5)23(34-6)15-20(18)25(30)21-13-19-12-16(3)11-17(4)24(19)28-26(21)31/h11-15,25H,7-10H2,1-6H3,(H,28,31)/t25-/m0/s1
InChIKeyUCDSSACENPHUSD-VWLOTQADSA-N
XLogP4.57
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-1-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-N,N-diethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

3-(2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-8-methyl-1H-quinolin-2-one
CID 43817017
3-[(1R)-6,7-dimethoxy-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-8-methyl-1H-quinolin-2-one
CID 51686941
3-[(1S)-6,7-dimethoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one
CID 51686907
3-[(1S)-6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5,8-dimethyl-1H-quinolin-2-one
CID 51686992
3-[(1R)-2-(cyclohexanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-methyl-1H-quinolin-2-one
CID 51687019
3-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one
CID 43817042
3-[(1R)-2-(cyclobutanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one
CID 51687023
3-[6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7,8-dimethyl-1H-quinolin-2-one
CID 43817104
3-(6,7-dimethoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl)-7-methoxy-1H-quinolin-2-one
CID 43817036
6,7-dimethoxy-N-(3-methoxypropyl)-1-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 43817533
3-[(1S)-6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one
CID 51687504
3-[(1R)-2-(furan-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-7,8-dimethyl-1H-quinolin-2-one
CID 51686969

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-N,N-diethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1S)-1-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-N,N-diethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 51687031) is (1S)-1-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-N,N-diethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1S)-1-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-N,N-diethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1S)-1-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-N,N-diethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCN(CC)C(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cc2cc(C)cc(C)c2[nH]c1=O.
What is the InChIKey of (1S)-1-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-N,N-diethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is UCDSSACENPHUSD-VWLOTQADSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-7-29(8-2)27(32)30-10-9-18-14-22(33-5)23(34-6)15-20(18)25(30)21-13-19-12-16(3)11-17(4)24(19)28-26(21)31/h11-15,25H,7-10H2,1-6H3,(H,28,31)/t25-/m0/s1.
What are the key properties of (1S)-1-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-N,N-diethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1S)-1-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-N,N-diethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 463.58 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-N,N-diethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 51687031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).