tert-butyl N-[5-[[[3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

C29H31ClN6O4 — CID 134178111

IUPACtert-butyl N-[5-[[[3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
SMILESCC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(=O)NCc1c(C)cc(NC(=O)OC(C)(C)C)nc1C
InChIInChI=1S/C29H31ClN6O4/c1-16-9-25(34-28(39)40-29(4,5)6)33-17(2)22(16)13-32-27(38)23-15-36(35-26(23)18(3)37)14-19-7-8-24-20(10-19)11-21(30)12-31-24/h7-12,15H,13-14H2,1-6H3,(H,32,38)(H,33,34,39)
InChIKeyZGYPYJDXMSIGOL-UHFFFAOYSA-N
MW563.06 g/mol
LogP5.62
Rot. Bonds7

About tert-butyl N-[5-[[[3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

tert-butyl N-[5-[[[3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (PubChem CID 134178111) has the molecular formula C29H31ClN6O4 and a molecular weight of 563.06 g/mol. Its IUPAC name is tert-butyl N-[5-[[[3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[[3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
PubChem CID134178111
Molecular FormulaC29H31ClN6O4
Molecular Weight563.06 g/mol
Exact Mass562.21
IUPAC Nametert-butyl N-[5-[[[3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
SMILESCC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(=O)NCc1c(C)cc(NC(=O)OC(C)(C)C)nc1C
InChIInChI=1S/C29H31ClN6O4/c1-16-9-25(34-28(39)40-29(4,5)6)33-17(2)22(16)13-32-27(38)23-15-36(35-26(23)18(3)37)14-19-7-8-24-20(10-19)11-21(30)12-31-24/h7-12,15H,13-14H2,1-6H3,(H,32,38)(H,33,34,39)
InChIKeyZGYPYJDXMSIGOL-UHFFFAOYSA-N
XLogP5.62
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.06
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[5-[[[3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[[3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[[3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (CID 134178111) is tert-butyl N-[5-[[[3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[[3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[[3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is CC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(=O)NCc1c(C)cc(NC(=O)OC(C)(C)C)nc1C.
What is the InChIKey of tert-butyl N-[5-[[[3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The InChIKey is ZGYPYJDXMSIGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O4/c1-16-9-25(34-28(39)40-29(4,5)6)33-17(2)22(16)13-32-27(38)23-15-36(35-26(23)18(3)37)14-19-7-8-24-20(10-19)11-21(30)12-31-24/h7-12,15H,13-14H2,1-6H3,(H,32,38)(H,33,34,39).
What are the key properties of tert-butyl N-[5-[[[3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
tert-butyl N-[5-[[[3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate has a molecular weight of 563.06 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[[3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 134178111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).