tert-butyl N-[(4-aminophenyl)methyl-[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]amino]carbamate

C27H30ClN5O5 — CID 16733318

IUPACtert-butyl N-[(4-aminophenyl)methyl-[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN(Cc1ccc(N)cc1)C(=O)c1c(C(=O)N2CCCC2)[nH]c2cc(Cl)ccc2c1=O
InChIInChI=1S/C27H30ClN5O5/c1-27(2,3)38-26(37)31-33(15-16-6-9-18(29)10-7-16)24(35)21-22(25(36)32-12-4-5-13-32)30-20-14-17(28)8-11-19(20)23(21)34/h6-11,14H,4-5,12-13,15,29H2,1-3H3,(H,30,34)(H,31,37)
InChIKeyBIYIBXLCLGSXBI-UHFFFAOYSA-N
MW540.02 g/mol
LogP4.08
Rot. Bonds4

About tert-butyl N-[(4-aminophenyl)methyl-[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]amino]carbamate

tert-butyl N-[(4-aminophenyl)methyl-[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]amino]carbamate (PubChem CID 16733318) has the molecular formula C27H30ClN5O5 and a molecular weight of 540.02 g/mol. Its IUPAC name is tert-butyl N-[(4-aminophenyl)methyl-[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-aminophenyl)methyl-[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]amino]carbamate
PubChem CID16733318
Molecular FormulaC27H30ClN5O5
Molecular Weight540.02 g/mol
Exact Mass539.19
IUPAC Nametert-butyl N-[(4-aminophenyl)methyl-[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN(Cc1ccc(N)cc1)C(=O)c1c(C(=O)N2CCCC2)[nH]c2cc(Cl)ccc2c1=O
InChIInChI=1S/C27H30ClN5O5/c1-27(2,3)38-26(37)31-33(15-16-6-9-18(29)10-7-16)24(35)21-22(25(36)32-12-4-5-13-32)30-20-14-17(28)8-11-19(20)23(21)34/h6-11,14H,4-5,12-13,15,29H2,1-3H3,(H,30,34)(H,31,37)
InChIKeyBIYIBXLCLGSXBI-UHFFFAOYSA-N
XLogP4.08
TPSA137.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.02
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(1,3-thiazol-2-ylmethyl)amino]carbamate
CID 16731714
tert-butyl N-[[7-chloro-4-oxo-2-(piperidine-1-carbonyl)-1H-quinoline-3-carbonyl]-[[3-(piperazine-1-carbonyl)phenyl]methyl]amino]carbamate
CID 11433733
tert-butyl N-[[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]-(3-pyridin-4-ylprop-2-ynyl)amino]carbamate
CID 16733479
7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbaldehyde
CID 173218252
N-ethyl-N-methyl-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carboxamide
CID 59097854
tert-butyl N-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamate
CID 8868940
2-[(4-chlorophenyl)methyl-methylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 38180894
tert-butyl N-[[1-[(4-chlorophenyl)methyl]piperidin-2-yl]methyl]carbamate
CID 83982523
tert-butyl N-[(4-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 86280094
1'-[6-chloro-2-(piperidine-1-carbonyl)-1H-indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
CID 15952918
7-chloro-2-(cyclohexylamino)-4-oxo-1H-quinoline-3-carboxylic acid
CID 171358573
7-chloro-3-methyl-4-oxo-1H-quinoline-2-carboxylic acid
CID 82243483

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-aminophenyl)methyl-[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]amino]carbamate?
The IUPAC name of tert-butyl N-[(4-aminophenyl)methyl-[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]amino]carbamate (CID 16733318) is tert-butyl N-[(4-aminophenyl)methyl-[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[(4-aminophenyl)methyl-[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[(4-aminophenyl)methyl-[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]amino]carbamate is CC(C)(C)OC(=O)NN(Cc1ccc(N)cc1)C(=O)c1c(C(=O)N2CCCC2)[nH]c2cc(Cl)ccc2c1=O.
What is the InChIKey of tert-butyl N-[(4-aminophenyl)methyl-[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]amino]carbamate?
The InChIKey is BIYIBXLCLGSXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O5/c1-27(2,3)38-26(37)31-33(15-16-6-9-18(29)10-7-16)24(35)21-22(25(36)32-12-4-5-13-32)30-20-14-17(28)8-11-19(20)23(21)34/h6-11,14H,4-5,12-13,15,29H2,1-3H3,(H,30,34)(H,31,37).
What are the key properties of tert-butyl N-[(4-aminophenyl)methyl-[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]amino]carbamate?
tert-butyl N-[(4-aminophenyl)methyl-[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]amino]carbamate has a molecular weight of 540.02 g/mol, XLogP of 4.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-aminophenyl)methyl-[7-chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1H-quinoline-3-carbonyl]amino]carbamate is sourced from PubChem (CID 16733318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).