tert-butyl N-[3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-2-oxo-4-phenyl-1H-quinolin-6-yl]carbamate

C30H26N4O4 — CID 140843192

IUPACtert-butyl N-[3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-2-oxo-4-phenyl-1H-quinolin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2[nH]c(=O)c(C(=O)C=Cc3nc4ccccc4[nH]3)c(-c3ccccc3)c2c1
InChIInChI=1S/C30H26N4O4/c1-30(2,3)38-29(37)31-19-13-14-21-20(17-19)26(18-9-5-4-6-10-18)27(28(36)34-21)24(35)15-16-25-32-22-11-7-8-12-23(22)33-25/h4-17H,1-3H3,(H,31,37)(H,32,33)(H,34,36)
InChIKeyZAEYVZJSKKOKBS-UHFFFAOYSA-N
MW506.56 g/mol
LogP6.31
Rot. Bonds5

About tert-butyl N-[3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-2-oxo-4-phenyl-1H-quinolin-6-yl]carbamate

tert-butyl N-[3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-2-oxo-4-phenyl-1H-quinolin-6-yl]carbamate (PubChem CID 140843192) has the molecular formula C30H26N4O4 and a molecular weight of 506.56 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-2-oxo-4-phenyl-1H-quinolin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-2-oxo-4-phenyl-1H-quinolin-6-yl]carbamate
PubChem CID140843192
Molecular FormulaC30H26N4O4
Molecular Weight506.56 g/mol
Exact Mass506.20
IUPAC Nametert-butyl N-[3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-2-oxo-4-phenyl-1H-quinolin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2[nH]c(=O)c(C(=O)C=Cc3nc4ccccc4[nH]3)c(-c3ccccc3)c2c1
InChIInChI=1S/C30H26N4O4/c1-30(2,3)38-29(37)31-19-13-14-21-20(17-19)26(18-9-5-4-6-10-18)27(28(36)34-21)24(35)15-16-25-32-22-11-7-8-12-23(22)33-25/h4-17H,1-3H3,(H,31,37)(H,32,33)(H,34,36)
InChIKeyZAEYVZJSKKOKBS-UHFFFAOYSA-N
XLogP6.31
TPSA116.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-6-(trifluoromethyl)-1H-quinolin-2-one
CID 140843151
3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 3259138
3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-6-(trifluoromethoxy)-1H-quinolin-2-one
CID 134247953
tert-butyl N-(2-phenyl-1H-indol-5-yl)carbamate
CID 86048174
tert-butyl N-[4-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]carbamate
CID 135491912
4-phenyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]-1H-quinolin-2-one
CID 75538876
6-chloro-3-[3-(2-chloroquinolin-3-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 3272201
6-chloro-3-[3-(1-methylbenzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 140843156
6-chloro-3-[3-(4-methoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 3123581
6-chloro-3-[3-(2-chlorophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 2879879
6-chloro-3-[3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 140843185
6-chloro-3-[3-(2-methylphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 4668889

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-2-oxo-4-phenyl-1H-quinolin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-2-oxo-4-phenyl-1H-quinolin-6-yl]carbamate (CID 140843192) is tert-butyl N-[3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-2-oxo-4-phenyl-1H-quinolin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-2-oxo-4-phenyl-1H-quinolin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-2-oxo-4-phenyl-1H-quinolin-6-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2[nH]c(=O)c(C(=O)C=Cc3nc4ccccc4[nH]3)c(-c3ccccc3)c2c1.
What is the InChIKey of tert-butyl N-[3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-2-oxo-4-phenyl-1H-quinolin-6-yl]carbamate?
The InChIKey is ZAEYVZJSKKOKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O4/c1-30(2,3)38-29(37)31-19-13-14-21-20(17-19)26(18-9-5-4-6-10-18)27(28(36)34-21)24(35)15-16-25-32-22-11-7-8-12-23(22)33-25/h4-17H,1-3H3,(H,31,37)(H,32,33)(H,34,36).
What are the key properties of tert-butyl N-[3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-2-oxo-4-phenyl-1H-quinolin-6-yl]carbamate?
tert-butyl N-[3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-2-oxo-4-phenyl-1H-quinolin-6-yl]carbamate has a molecular weight of 506.56 g/mol, XLogP of 6.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-2-oxo-4-phenyl-1H-quinolin-6-yl]carbamate is sourced from PubChem (CID 140843192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).