(3R,4S)-N-(3,4-dimethylphenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-N,2-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C29H32N2O5 — CID 92653106

IUPAC(3R,4S)-N-(3,4-dimethylphenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-N,2-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc([C@H]2[C@@H](C(=O)N(C)c3ccc(C)c(C)c3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1
InChIInChI=1S/C29H32N2O5/c1-17-8-11-20(14-18(17)2)30(3)29(33)26-22-15-24(35-6)25(36-7)16-23(22)28(32)31(4)27(26)19-9-12-21(34-5)13-10-19/h8-16,26-27H,1-7H3/t26-,27-/m0/s1
InChIKeyBBCZAEGXFDBZIX-SVBPBHIXSA-N
MW488.58 g/mol
LogP4.90
Rot. Bonds6

About (3R,4S)-N-(3,4-dimethylphenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-N,2-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4S)-N-(3,4-dimethylphenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-N,2-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 92653106) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is (3R,4S)-N-(3,4-dimethylphenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-N,2-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-(3,4-dimethylphenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-N,2-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID92653106
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Name(3R,4S)-N-(3,4-dimethylphenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-N,2-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc([C@H]2[C@@H](C(=O)N(C)c3ccc(C)c(C)c3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1
InChIInChI=1S/C29H32N2O5/c1-17-8-11-20(14-18(17)2)30(3)29(33)26-22-15-24(35-6)25(36-7)16-23(22)28(32)31(4)27(26)19-9-12-21(34-5)13-10-19/h8-16,26-27H,1-7H3/t26-,27-/m0/s1
InChIKeyBBCZAEGXFDBZIX-SVBPBHIXSA-N
XLogP4.90
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(3,4-dimethylphenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-N,2-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4S)-N-(3,4-dimethylphenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-N,2-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 92653106) is (3R,4S)-N-(3,4-dimethylphenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-N,2-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4S)-N-(3,4-dimethylphenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-N,2-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4S)-N-(3,4-dimethylphenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-N,2-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc([C@H]2[C@@H](C(=O)N(C)c3ccc(C)c(C)c3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1.
What is the InChIKey of (3R,4S)-N-(3,4-dimethylphenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-N,2-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is BBCZAEGXFDBZIX-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-17-8-11-20(14-18(17)2)30(3)29(33)26-22-15-24(35-6)25(36-7)16-23(22)28(32)31(4)27(26)19-9-12-21(34-5)13-10-19/h8-16,26-27H,1-7H3/t26-,27-/m0/s1.
What are the key properties of (3R,4S)-N-(3,4-dimethylphenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-N,2-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4S)-N-(3,4-dimethylphenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-N,2-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 488.58 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(3,4-dimethylphenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-N,2-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 92653106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).