(3R,4S)-N-(2-bromo-4-methylphenyl)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C29H28BrN3O3 — CID 94850577

IUPAC(3R,4S)-N-(2-bromo-4-methylphenyl)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(C)cc2Br)[C@@H]1c1cn(C)c2ccccc12
InChIInChI=1S/C29H28BrN3O3/c1-18-12-13-24(23(30)16-18)31-28(34)26-20-9-4-5-10-21(20)29(35)33(14-15-36-3)27(26)22-17-32(2)25-11-7-6-8-19(22)25/h4-13,16-17,26-27H,14-15H2,1-3H3,(H,31,34)/t26-,27-/m0/s1
InChIKeyOWVAVYCZUMNKFO-SVBPBHIXSA-N
MW546.47 g/mol
LogP5.82
Rot. Bonds6

About (3R,4S)-N-(2-bromo-4-methylphenyl)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4S)-N-(2-bromo-4-methylphenyl)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 94850577) has the molecular formula C29H28BrN3O3 and a molecular weight of 546.47 g/mol. Its IUPAC name is (3R,4S)-N-(2-bromo-4-methylphenyl)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-(2-bromo-4-methylphenyl)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID94850577
Molecular FormulaC29H28BrN3O3
Molecular Weight546.47 g/mol
Exact Mass545.13
IUPAC Name(3R,4S)-N-(2-bromo-4-methylphenyl)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(C)cc2Br)[C@@H]1c1cn(C)c2ccccc12
InChIInChI=1S/C29H28BrN3O3/c1-18-12-13-24(23(30)16-18)31-28(34)26-20-9-4-5-10-21(20)29(35)33(14-15-36-3)27(26)22-17-32(2)25-11-7-6-8-19(22)25/h4-13,16-17,26-27H,14-15H2,1-3H3,(H,31,34)/t26-,27-/m0/s1
InChIKeyOWVAVYCZUMNKFO-SVBPBHIXSA-N
XLogP5.82
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.47
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,2-bis(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15999652
2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 143540174
2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 15995298
N-(4-bromo-2-methylphenyl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 53206600
2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-N-[3-(4-methylpiperidin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 71169012
N-(2,4-dimethoxyphenyl)-2-methyl-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 53206560
(3R,4S)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-4-[(2R)-2-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 99755123
(3R,4S)-2-(2-methoxyethyl)-N-(4-methylphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020450
3-[4-[(1Z)-buta-1,3-dienyl]-1H-pyrrol-3-yl]-2-(2-methoxyethyl)-N-(2-methoxy-5-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 143579156
N-(2-bromo-4-methylphenyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 71168950
2-methyl-3-(1-methylindol-3-yl)-N-(4-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 143539954
2-(2-methoxyethyl)-N-(3-methylphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(2-phenylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 87373459

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(2-bromo-4-methylphenyl)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4S)-N-(2-bromo-4-methylphenyl)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 94850577) is (3R,4S)-N-(2-bromo-4-methylphenyl)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4S)-N-(2-bromo-4-methylphenyl)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4S)-N-(2-bromo-4-methylphenyl)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(C)cc2Br)[C@@H]1c1cn(C)c2ccccc12.
What is the InChIKey of (3R,4S)-N-(2-bromo-4-methylphenyl)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is OWVAVYCZUMNKFO-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H28BrN3O3/c1-18-12-13-24(23(30)16-18)31-28(34)26-20-9-4-5-10-21(20)29(35)33(14-15-36-3)27(26)22-17-32(2)25-11-7-6-8-19(22)25/h4-13,16-17,26-27H,14-15H2,1-3H3,(H,31,34)/t26-,27-/m0/s1.
What are the key properties of (3R,4S)-N-(2-bromo-4-methylphenyl)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4S)-N-(2-bromo-4-methylphenyl)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 546.47 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(2-bromo-4-methylphenyl)-2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 94850577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).