tert-butyl N-[5-[[[1-[(8-carbamoyl-3-methylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

C30H32N8O4 — CID 134178596

About tert-butyl N-[5-[[[1-[(8-carbamoyl-3-methylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

tert-butyl N-[5-[[[1-[(8-carbamoyl-3-methylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (PubChem CID 134178596) has the molecular formula C30H32N8O4 and a molecular weight of 568.64 g/mol. Its IUPAC name is tert-butyl N-[5-[[[1-[(8-carbamoyl-3-methylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[[1-[(8-carbamoyl-3-methylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
• PubChem CID: 134178596
• Molecular Formula: C30H32N8O4
• Molecular Weight: 568.64 g/mol
• Exact Mass: 568.25
• IUPAC Name: tert-butyl N-[5-[[[1-[(8-carbamoyl-3-methylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
• SMILES: Cc1cnc2c(C(N)=O)cc(Cn3cc(C(=O)NCc4c(C)cc(NC(=O)OC(C)(C)C)nc4C)c(C#N)n3)cc2c1
• InChI: InChI=1S/C30H32N8O4/c1-16-7-20-9-19(10-21(27(32)39)26(20)33-12-16)14-38-15-23(24(11-31)37-38)28(40)34-13-22-17(2)8-25(35-18(22)3)36-29(41)42-30(4,5)6/h7-10,12,15H,13-14H2,1-6H3,(H2,32,39)(H,34,40)(H,35,36,41)
• InChIKey: OFNKOOYRRMTHFS-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 177.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.64
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[[1-[(8-carbamoyl-3-methylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[5-[[[1-[(8-carbamoyl-3-methylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (CID 134178596) is tert-butyl N-[5-[[[1-[(8-carbamoyl-3-methylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[[[1-[(8-carbamoyl-3-methylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[[1-[(8-carbamoyl-3-methylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is Cc1cnc2c(C(N)=O)cc(Cn3cc(C(=O)NCc4c(C)cc(NC(=O)OC(C)(C)C)nc4C)c(C#N)n3)cc2c1.

What is the InChIKey of tert-butyl N-[5-[[[1-[(8-carbamoyl-3-methylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The InChIKey is OFNKOOYRRMTHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O4/c1-16-7-20-9-19(10-21(27(32)39)26(20)33-12-16)14-38-15-23(24(11-31)37-38)28(40)34-13-22-17(2)8-25(35-18(22)3)36-29(41)42-30(4,5)6/h7-10,12,15H,13-14H2,1-6H3,(H2,32,39)(H,34,40)(H,35,36,41).

What are the key properties of tert-butyl N-[5-[[[1-[(8-carbamoyl-3-methylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

tert-butyl N-[5-[[[1-[(8-carbamoyl-3-methylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate has a molecular weight of 568.64 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[[1-[(8-carbamoyl-3-methylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 134178596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).