methyl (4R)-6-(2,3-dihydro-1H-inden-2-ylmethyl)-4-[[(2S)-7-hydroxy-9-methyl-2,5-dihydro-1H-3-benzazepine-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate

C33H35N3O4 — CID 142306765

IUPACmethyl (4R)-6-(2,3-dihydro-1H-inden-2-ylmethyl)-4-[[(2S)-7-hydroxy-9-methyl-2,5-dihydro-1H-3-benzazepine-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1CC[C@@H](NC(=O)[C@@H]2Cc3c(C)cc(O)cc3CC=N2)c2cc(CC3Cc4ccccc4C3)ccc21
InChIInChI=1S/C33H35N3O4/c1-20-13-26(37)18-25-9-11-34-30(19-27(20)25)32(38)35-29-10-12-36(33(39)40-2)31-8-7-21(17-28(29)31)14-22-15-23-5-3-4-6-24(23)16-22/h3-8,11,13,17-18,22,29-30,37H,9-10,12,14-16,19H2,1-2H3,(H,35,38)/t29-,30+/m1/s1
InChIKeyRZUYVOMOVNATTD-IHLOFXLRSA-N
MW537.66 g/mol
LogP5.03
Rot. Bonds4

About methyl (4R)-6-(2,3-dihydro-1H-inden-2-ylmethyl)-4-[[(2S)-7-hydroxy-9-methyl-2,5-dihydro-1H-3-benzazepine-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate

methyl (4R)-6-(2,3-dihydro-1H-inden-2-ylmethyl)-4-[[(2S)-7-hydroxy-9-methyl-2,5-dihydro-1H-3-benzazepine-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 142306765) has the molecular formula C33H35N3O4 and a molecular weight of 537.66 g/mol. Its IUPAC name is methyl (4R)-6-(2,3-dihydro-1H-inden-2-ylmethyl)-4-[[(2S)-7-hydroxy-9-methyl-2,5-dihydro-1H-3-benzazepine-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-6-(2,3-dihydro-1H-inden-2-ylmethyl)-4-[[(2S)-7-hydroxy-9-methyl-2,5-dihydro-1H-3-benzazepine-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID142306765
Molecular FormulaC33H35N3O4
Molecular Weight537.66 g/mol
Exact Mass537.26
IUPAC Namemethyl (4R)-6-(2,3-dihydro-1H-inden-2-ylmethyl)-4-[[(2S)-7-hydroxy-9-methyl-2,5-dihydro-1H-3-benzazepine-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1CC[C@@H](NC(=O)[C@@H]2Cc3c(C)cc(O)cc3CC=N2)c2cc(CC3Cc4ccccc4C3)ccc21
InChIInChI=1S/C33H35N3O4/c1-20-13-26(37)18-25-9-11-34-30(19-27(20)25)32(38)35-29-10-12-36(33(39)40-2)31-8-7-21(17-28(29)31)14-22-15-23-5-3-4-6-24(23)16-22/h3-8,11,13,17-18,22,29-30,37H,9-10,12,14-16,19H2,1-2H3,(H,35,38)/t29-,30+/m1/s1
InChIKeyRZUYVOMOVNATTD-IHLOFXLRSA-N
XLogP5.03
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (4R)-6-(2,3-dihydro-1H-inden-2-ylmethyl)-4-[[(2S)-7-hydroxy-9-methyl-2,5-dihydro-1H-3-benzazepine-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

methyl 4-[[2-amino-3-(2,4,6-trimethylphenyl)propanoyl]amino]-6-(2,3-dihydro-1H-inden-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 134338609
2-amino-N-[6-(2,3-dihydro-1H-inden-2-ylmethyl)-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345261
6-hydroxy-N-[6-[(4-methoxy-2,3-dihydro-1H-inden-2-yl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]-4-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 142306746
(2S)-N-[(4R)-1-acetyl-6-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 122195960
N-(1-acetyl-6-phenoxy-3,4-dihydro-2H-quinolin-4-yl)-3-(2-amino-4-hydroxy-6-methylphenyl)propanamide
CID 142307123
(2S)-2-amino-N-[(4R)-1-benzoyl-6-benzyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155524593
N-(1-acetyl-6-phenyl-3,4-dihydro-2H-quinolin-4-yl)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345126
2-amino-N-[6-[(5-hydroxy-2,3-dihydro-1H-inden-2-yl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345245
8-hydroxy-N-[6-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]-6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-4-carboxamide
CID 134352219
8-hydroxy-N-[6-[(4-methoxy-2,6-dimethylphenyl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]-6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-4-carboxamide
CID 134352218
tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 163342101
1-[4-(methylamino)-6-[2-(methyldiazenyl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123357809

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-(2,3-dihydro-1H-inden-2-ylmethyl)-4-[[(2S)-7-hydroxy-9-methyl-2,5-dihydro-1H-3-benzazepine-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl (4R)-6-(2,3-dihydro-1H-inden-2-ylmethyl)-4-[[(2S)-7-hydroxy-9-methyl-2,5-dihydro-1H-3-benzazepine-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 142306765) is methyl (4R)-6-(2,3-dihydro-1H-inden-2-ylmethyl)-4-[[(2S)-7-hydroxy-9-methyl-2,5-dihydro-1H-3-benzazepine-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl (4R)-6-(2,3-dihydro-1H-inden-2-ylmethyl)-4-[[(2S)-7-hydroxy-9-methyl-2,5-dihydro-1H-3-benzazepine-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl (4R)-6-(2,3-dihydro-1H-inden-2-ylmethyl)-4-[[(2S)-7-hydroxy-9-methyl-2,5-dihydro-1H-3-benzazepine-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1CC[C@@H](NC(=O)[C@@H]2Cc3c(C)cc(O)cc3CC=N2)c2cc(CC3Cc4ccccc4C3)ccc21.
What is the InChIKey of methyl (4R)-6-(2,3-dihydro-1H-inden-2-ylmethyl)-4-[[(2S)-7-hydroxy-9-methyl-2,5-dihydro-1H-3-benzazepine-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is RZUYVOMOVNATTD-IHLOFXLRSA-N. The full InChI is InChI=1S/C33H35N3O4/c1-20-13-26(37)18-25-9-11-34-30(19-27(20)25)32(38)35-29-10-12-36(33(39)40-2)31-8-7-21(17-28(29)31)14-22-15-23-5-3-4-6-24(23)16-22/h3-8,11,13,17-18,22,29-30,37H,9-10,12,14-16,19H2,1-2H3,(H,35,38)/t29-,30+/m1/s1.
What are the key properties of methyl (4R)-6-(2,3-dihydro-1H-inden-2-ylmethyl)-4-[[(2S)-7-hydroxy-9-methyl-2,5-dihydro-1H-3-benzazepine-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl (4R)-6-(2,3-dihydro-1H-inden-2-ylmethyl)-4-[[(2S)-7-hydroxy-9-methyl-2,5-dihydro-1H-3-benzazepine-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 537.66 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-(2,3-dihydro-1H-inden-2-ylmethyl)-4-[[(2S)-7-hydroxy-9-methyl-2,5-dihydro-1H-3-benzazepine-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 142306765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).