tert-butyl N-[[6-carbamoyl-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate

C27H33N3O3 — CID 91174540

IUPACtert-butyl N-[[6-carbamoyl-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate
SMILESCc1ccc(-c2c(CNC(=O)OC(C)(C)C)c(CC(C)C)nc3ccc(C(N)=O)cc23)cc1
InChIInChI=1S/C27H33N3O3/c1-16(2)13-23-21(15-29-26(32)33-27(4,5)6)24(18-9-7-17(3)8-10-18)20-14-19(25(28)31)11-12-22(20)30-23/h7-12,14,16H,13,15H2,1-6H3,(H2,28,31)(H,29,32)
InChIKeyJRWBSZWRPLNQGJ-UHFFFAOYSA-N
MW447.58 g/mol
LogP5.53
Rot. Bonds6

About tert-butyl N-[[6-carbamoyl-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate

tert-butyl N-[[6-carbamoyl-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate (PubChem CID 91174540) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is tert-butyl N-[[6-carbamoyl-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-carbamoyl-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate
PubChem CID91174540
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Nametert-butyl N-[[6-carbamoyl-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate
SMILESCc1ccc(-c2c(CNC(=O)OC(C)(C)C)c(CC(C)C)nc3ccc(C(N)=O)cc23)cc1
InChIInChI=1S/C27H33N3O3/c1-16(2)13-23-21(15-29-26(32)33-27(4,5)6)24(18-9-7-17(3)8-10-18)20-14-19(25(28)31)11-12-22(20)30-23/h7-12,14,16H,13,15H2,1-6H3,(H2,28,31)(H,29,32)
InChIKeyJRWBSZWRPLNQGJ-UHFFFAOYSA-N
XLogP5.53
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[6-carbamoyl-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate with MolForge

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Related Compounds

N-(2-(Dimethylamino)ethyl)acridine-4-carboxamide
CID 107805
SB 222200
CID 6604009
N-(3-(benzyl(methyl)amino)propyl)-9-chloro-5,6,7,8-tetrahydroacridine-2-carboxamide
CID 73349008
9-amino-N-(3-(dimethylamino)propyl)acridine-4-carboxamide
CID 150238
N-((4-dimethylamino)butyl)-9-aminoacridine-4-carboxamide
CID 124660
9-Amino-N-(2-(dimethylamino)ethyl)-4-acridinecarboxamide
CID 128962
2-phenyl-N-(1-phenylethyl)quinoline-4-carboxamide
CID 2849628
Tert-butyl [(trans-4-{[({2-[4-(aminomethyl)phenyl]quinolin-4-YL}carbonyl)amino]methyl}cyclohexyl)methyl]carbamate
CID 49843456
4-[(2,6-Dimethylbenzyl)amino]-2-Methylquinoline-8-Carboxamide
CID 91827500
2-Methyl-4-phenyl-quinoline-3-carboxylic acid 3,5-bis-trifluoromethyl-benzylamide
CID 11409185
(3S,4S)-tert-butyl 3-(hydroxycarbamoyl)-4-(4-((2-methylquinolin-4-yl)methyl)benzamido)pyrrolidine-1-carboxylate
CID 44431842
N-[(2-methylquinolin-4-yl)methyl]-2-phenylacetamide
CID 1504523

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-carbamoyl-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-carbamoyl-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate (CID 91174540) is tert-butyl N-[[6-carbamoyl-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-carbamoyl-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-carbamoyl-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate is Cc1ccc(-c2c(CNC(=O)OC(C)(C)C)c(CC(C)C)nc3ccc(C(N)=O)cc23)cc1.
What is the InChIKey of tert-butyl N-[[6-carbamoyl-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate?
The InChIKey is JRWBSZWRPLNQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-16(2)13-23-21(15-29-26(32)33-27(4,5)6)24(18-9-7-17(3)8-10-18)20-14-19(25(28)31)11-12-22(20)30-23/h7-12,14,16H,13,15H2,1-6H3,(H2,28,31)(H,29,32).
What are the key properties of tert-butyl N-[[6-carbamoyl-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate?
tert-butyl N-[[6-carbamoyl-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate has a molecular weight of 447.58 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-carbamoyl-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 91174540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).