tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-(4-methoxyphenyl)methyl]carbamate

C29H31N3O6 — CID 132547379

IUPACtert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc([C@H](NC(=O)OC(C)(C)C)[C@@]2([N+](=O)[O-])Cc3ccccc3N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C29H31N3O6/c1-28(2,3)38-27(34)30-25(21-14-16-23(37-4)17-15-21)29(32(35)36)18-22-12-8-9-13-24(22)31(26(29)33)19-20-10-6-5-7-11-20/h5-17,25H,18-19H2,1-4H3,(H,30,34)/t25-,29-/m0/s1
InChIKeyQIXLNLMPUTUUGI-SVEHJYQDSA-N
MW517.58 g/mol
LogP5.07
Rot. Bonds7

About tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-(4-methoxyphenyl)methyl]carbamate

tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-(4-methoxyphenyl)methyl]carbamate (PubChem CID 132547379) has the molecular formula C29H31N3O6 and a molecular weight of 517.58 g/mol. Its IUPAC name is tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-(4-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-(4-methoxyphenyl)methyl]carbamate
PubChem CID132547379
Molecular FormulaC29H31N3O6
Molecular Weight517.58 g/mol
Exact Mass517.22
IUPAC Nametert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc([C@H](NC(=O)OC(C)(C)C)[C@@]2([N+](=O)[O-])Cc3ccccc3N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C29H31N3O6/c1-28(2,3)38-27(34)30-25(21-14-16-23(37-4)17-15-21)29(32(35)36)18-22-12-8-9-13-24(22)31(26(29)33)19-20-10-6-5-7-11-20/h5-17,25H,18-19H2,1-4H3,(H,30,34)/t25-,29-/m0/s1
InChIKeyQIXLNLMPUTUUGI-SVEHJYQDSA-N
XLogP5.07
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-(4-methoxyphenyl)methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-thiophen-3-ylmethyl]carbamate
CID 132547388
tert-butyl N-[(1S)-1-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-3-methylbutyl]carbamate
CID 132547389
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868936
tert-butyl N-[(S)-[(3S)-1-benzyl-6-chloro-3-fluoro-2-oxoindol-3-yl]-phenylmethyl]carbamate
CID 164670221
tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate
CID 102198631
tert-butyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate
CID 102203556
methyl (1R)-1-[(R)-(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate
CID 134835902
tert-butyl N-[1-(1-benzyl-4-methylpyrrolidin-3-yl)ethyl]carbamate
CID 69076839
methyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxo-1H-indene-2-carboxylate
CID 134973026
(3S)-N,1-dibenzyl-3-methyl-2-oxo-4H-quinoline-3-carboxamide
CID 101469872
(2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoic acid;(2R,3S)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 159273376
tert-butyl 4'-chloro-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
CID 118155319

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-(4-methoxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-(4-methoxyphenyl)methyl]carbamate (CID 132547379) is tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-(4-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-(4-methoxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-(4-methoxyphenyl)methyl]carbamate is COc1ccc([C@H](NC(=O)OC(C)(C)C)[C@@]2([N+](=O)[O-])Cc3ccccc3N(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-(4-methoxyphenyl)methyl]carbamate?
The InChIKey is QIXLNLMPUTUUGI-SVEHJYQDSA-N. The full InChI is InChI=1S/C29H31N3O6/c1-28(2,3)38-27(34)30-25(21-14-16-23(37-4)17-15-21)29(32(35)36)18-22-12-8-9-13-24(22)31(26(29)33)19-20-10-6-5-7-11-20/h5-17,25H,18-19H2,1-4H3,(H,30,34)/t25-,29-/m0/s1.
What are the key properties of tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-(4-methoxyphenyl)methyl]carbamate?
tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-(4-methoxyphenyl)methyl]carbamate has a molecular weight of 517.58 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-(4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 132547379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).