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

C29H33ClN6O4 — CID 134178110

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

tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (PubChem CID 134178110) has the molecular formula C29H33ClN6O4 and a molecular weight of 565.07 g/mol. Its IUPAC name is tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
• PubChem CID: 134178110
• Molecular Formula: C29H33ClN6O4
• Molecular Weight: 565.07 g/mol
• Exact Mass: 564.23
• IUPAC Name: tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
• SMILES: Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(C)O
• InChI: InChI=1S/C29H33ClN6O4/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/h7-12,15,18,37H,13-14H2,1-6H3,(H,32,38)(H,33,34,39)
• InChIKey: ZLYDGFUBSOKXEV-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 131.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.07
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (CID 134178110) is tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(C)O.

What is the InChIKey of tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The InChIKey is ZLYDGFUBSOKXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O4/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/h7-12,15,18,37H,13-14H2,1-6H3,(H,32,38)(H,33,34,39).

What are the key properties of tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate has a molecular weight of 565.07 g/mol, XLogP of 5.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 134178110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).