(3S,4S)-6,7-dimethoxy-2-methyl-N-(3-morpholin-4-ylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide

C25H32N4O5 — CID 92654063

IUPAC(3S,4S)-6,7-dimethoxy-2-methyl-N-(3-morpholin-4-ylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc2c(cc1OC)[C@H](C(=O)NCCCN1CCOCC1)[C@@H](c1cccnc1)N(C)C2=O
InChIInChI=1S/C25H32N4O5/c1-28-23(17-6-4-7-26-16-17)22(24(30)27-8-5-9-29-10-12-34-13-11-29)18-14-20(32-2)21(33-3)15-19(18)25(28)31/h4,6-7,14-16,22-23H,5,8-13H2,1-3H3,(H,27,30)/t22-,23+/m0/s1
InChIKeyGTPODSLIQFZXIX-XZOQPEGZSA-N
MW468.55 g/mol
LogP1.85
Rot. Bonds8

About (3S,4S)-6,7-dimethoxy-2-methyl-N-(3-morpholin-4-ylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-6,7-dimethoxy-2-methyl-N-(3-morpholin-4-ylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 92654063) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is (3S,4S)-6,7-dimethoxy-2-methyl-N-(3-morpholin-4-ylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-6,7-dimethoxy-2-methyl-N-(3-morpholin-4-ylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID92654063
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Name(3S,4S)-6,7-dimethoxy-2-methyl-N-(3-morpholin-4-ylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc2c(cc1OC)[C@H](C(=O)NCCCN1CCOCC1)[C@@H](c1cccnc1)N(C)C2=O
InChIInChI=1S/C25H32N4O5/c1-28-23(17-6-4-7-26-16-17)22(24(30)27-8-5-9-29-10-12-34-13-11-29)18-14-20(32-2)21(33-3)15-19(18)25(28)31/h4,6-7,14-16,22-23H,5,8-13H2,1-3H3,(H,27,30)/t22-,23+/m0/s1
InChIKeyGTPODSLIQFZXIX-XZOQPEGZSA-N
XLogP1.85
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,4S)-6,7-dimethoxy-2-methyl-N-(3-morpholin-4-ylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(diethylamino)ethyl]-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22422059
(3S,4S)-6,7-dimethoxy-2-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92654067
(3S,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 92653860
(3S,4S)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 98183982
(3R,4S)-N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 92653871
(3S,4S)-3-(3,4-dimethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 92854034
N-(2,5-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 15997574
(3R,4R)-N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 98186651
(3S,4R)-N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 98186649
(3R,4S)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 92654177
4-(4-benzylpiperidine-1-carbonyl)-6,7-dimethoxy-2-methyl-3-pyridin-3-yl-3,4-dihydroisoquinolin-1-one
CID 15996596
6,7-dimethoxy-2-methyl-4-(3-methylpiperidine-1-carbonyl)-3-pyridin-3-yl-3,4-dihydroisoquinolin-1-one
CID 15999569

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-6,7-dimethoxy-2-methyl-N-(3-morpholin-4-ylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-6,7-dimethoxy-2-methyl-N-(3-morpholin-4-ylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 92654063) is (3S,4S)-6,7-dimethoxy-2-methyl-N-(3-morpholin-4-ylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-6,7-dimethoxy-2-methyl-N-(3-morpholin-4-ylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-6,7-dimethoxy-2-methyl-N-(3-morpholin-4-ylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide is COc1cc2c(cc1OC)[C@H](C(=O)NCCCN1CCOCC1)[C@@H](c1cccnc1)N(C)C2=O.
What is the InChIKey of (3S,4S)-6,7-dimethoxy-2-methyl-N-(3-morpholin-4-ylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is GTPODSLIQFZXIX-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-28-23(17-6-4-7-26-16-17)22(24(30)27-8-5-9-29-10-12-34-13-11-29)18-14-20(32-2)21(33-3)15-19(18)25(28)31/h4,6-7,14-16,22-23H,5,8-13H2,1-3H3,(H,27,30)/t22-,23+/m0/s1.
What are the key properties of (3S,4S)-6,7-dimethoxy-2-methyl-N-(3-morpholin-4-ylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-6,7-dimethoxy-2-methyl-N-(3-morpholin-4-ylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 468.55 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-6,7-dimethoxy-2-methyl-N-(3-morpholin-4-ylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 92654063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).