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

C30H35ClN6O4 — CID 139330279

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

tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(2-hydroxypropan-2-yl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (PubChem CID 139330279) has the molecular formula C30H35ClN6O4 and a molecular weight of 579.10 g/mol. Its IUPAC name is tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
• PubChem CID: 139330279
• Molecular Formula: C30H35ClN6O4
• Molecular Weight: 579.10 g/mol
• Exact Mass: 578.24
• IUPAC Name: tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(2-hydroxypropan-2-yl)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)(C)O
• InChI: InChI=1S/C30H35ClN6O4/c1-17-10-25(35-28(39)41-29(3,4)5)34-18(2)22(17)14-33-27(38)23-16-37(36-26(23)30(6,7)40)15-19-8-9-24-20(11-19)12-21(31)13-32-24/h8-13,16,40H,14-15H2,1-7H3,(H,33,38)(H,34,35,39)
• InChIKey: HOFROKYZOYYVST-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 131.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.10
LogP ≤ 5	5.65
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-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (CID 139330279) is tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)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)(C)O.

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

The InChIKey is HOFROKYZOYYVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN6O4/c1-17-10-25(35-28(39)41-29(3,4)5)34-18(2)22(17)14-33-27(38)23-16-37(36-26(23)30(6,7)40)15-19-8-9-24-20(11-19)12-21(31)13-32-24/h8-13,16,40H,14-15H2,1-7H3,(H,33,38)(H,34,35,39).

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

tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-(2-hydroxypropan-2-yl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate has a molecular weight of 579.10 g/mol, XLogP of 5.65, 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-(2-hydroxypropan-2-yl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 139330279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).