(3S,4S)-6,7-dimethoxy-2-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide

C23H27N3O5 — CID 92654067

IUPAC(3S,4S)-6,7-dimethoxy-2-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc2c(cc1OC)[C@H](C(=O)NC[C@H]1CCCO1)[C@@H](c1cccnc1)N(C)C2=O
InChIInChI=1S/C23H27N3O5/c1-26-21(14-6-4-8-24-12-14)20(22(27)25-13-15-7-5-9-31-15)16-10-18(29-2)19(30-3)11-17(16)23(26)28/h4,6,8,10-12,15,20-21H,5,7,9,13H2,1-3H3,(H,25,27)/t15-,20+,21-/m1/s1
InChIKeyVISRGQHQXVCLDW-GQWLDOHISA-N
MW425.49 g/mol
LogP2.30
Rot. Bonds6

About (3S,4S)-6,7-dimethoxy-2-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-6,7-dimethoxy-2-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 92654067) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is (3S,4S)-6,7-dimethoxy-2-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-6,7-dimethoxy-2-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID92654067
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name(3S,4S)-6,7-dimethoxy-2-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc2c(cc1OC)[C@H](C(=O)NC[C@H]1CCCO1)[C@@H](c1cccnc1)N(C)C2=O
InChIInChI=1S/C23H27N3O5/c1-26-21(14-6-4-8-24-12-14)20(22(27)25-13-15-7-5-9-31-15)16-10-18(29-2)19(30-3)11-17(16)23(26)28/h4,6,8,10-12,15,20-21H,5,7,9,13H2,1-3H3,(H,25,27)/t15-,20+,21-/m1/s1
InChIKeyVISRGQHQXVCLDW-GQWLDOHISA-N
XLogP2.30
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-6,7-dimethoxy-2-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Related Compounds

6,7-dimethoxy-2-methyl-1-oxo-N-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22422336
(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
N-[2-(diethylamino)ethyl]-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22422059
N-(2,5-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 15997574
(3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93382505
(3S,4S)-2-(2-methoxyethyl)-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020505
3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-N-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 15997566
(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
1-(3-methoxyphenyl)-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide
CID 84995148
3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 4575767
N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-2-[[(2S)-oxolan-2-yl]methoxy]acetamide
CID 129329743
N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 46506271

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-6,7-dimethoxy-2-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (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) is (3S,4S)-6,7-dimethoxy-2-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-6,7-dimethoxy-2-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-6,7-dimethoxy-2-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide is COc1cc2c(cc1OC)[C@H](C(=O)NC[C@H]1CCCO1)[C@@H](c1cccnc1)N(C)C2=O.
What is the InChIKey of (3S,4S)-6,7-dimethoxy-2-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is VISRGQHQXVCLDW-GQWLDOHISA-N. The full InChI is InChI=1S/C23H27N3O5/c1-26-21(14-6-4-8-24-12-14)20(22(27)25-13-15-7-5-9-31-15)16-10-18(29-2)19(30-3)11-17(16)23(26)28/h4,6,8,10-12,15,20-21H,5,7,9,13H2,1-3H3,(H,25,27)/t15-,20+,21-/m1/s1.
What are the key properties of (3S,4S)-6,7-dimethoxy-2-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-6,7-dimethoxy-2-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-6,7-dimethoxy-2-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 92654067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).