tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-(4,5,6,7-tetrahydroindazol-2-yl)pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate

C34H42N8O3 — CID 164543541

About tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-(4,5,6,7-tetrahydroindazol-2-yl)pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-(4,5,6,7-tetrahydroindazol-2-yl)pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate (PubChem CID 164543541) has the molecular formula C34H42N8O3 and a molecular weight of 610.76 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-(4,5,6,7-tetrahydroindazol-2-yl)pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-(4,5,6,7-tetrahydroindazol-2-yl)pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate
• PubChem CID: 164543541
• Molecular Formula: C34H42N8O3
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.34
• IUPAC Name: tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-(4,5,6,7-tetrahydroindazol-2-yl)pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate
• SMILES: Cc1cn(-c2cc(CN3CCC[C@H](NC(=O)OC(C)(C)C)C3)cc(NC(=O)c3cc(-n4cc5c(n4)CCCC5)ccn3)c2)cn1
• InChI: InChI=1S/C34H42N8O3/c1-23-18-41(22-36-23)29-15-24(19-40-13-7-9-26(21-40)38-33(44)45-34(2,3)4)14-27(16-29)37-32(43)31-17-28(11-12-35-31)42-20-25-8-5-6-10-30(25)39-42/h11-12,14-18,20,22,26H,5-10,13,19,21H2,1-4H3,(H,37,43)(H,38,44)/t26-/m0/s1
• InChIKey: KMKYTZXHWGIPNX-SANMLTNESA-N
• XLogP: 5.38
• TPSA: 119.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-(4,5,6,7-tetrahydroindazol-2-yl)pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-(4,5,6,7-tetrahydroindazol-2-yl)pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate (CID 164543541) is tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-(4,5,6,7-tetrahydroindazol-2-yl)pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-(4,5,6,7-tetrahydroindazol-2-yl)pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-(4,5,6,7-tetrahydroindazol-2-yl)pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate is Cc1cn(-c2cc(CN3CCC[C@H](NC(=O)OC(C)(C)C)C3)cc(NC(=O)c3cc(-n4cc5c(n4)CCCC5)ccn3)c2)cn1.

What is the InChIKey of tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-(4,5,6,7-tetrahydroindazol-2-yl)pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate?

The InChIKey is KMKYTZXHWGIPNX-SANMLTNESA-N. The full InChI is InChI=1S/C34H42N8O3/c1-23-18-41(22-36-23)29-15-24(19-40-13-7-9-26(21-40)38-33(44)45-34(2,3)4)14-27(16-29)37-32(43)31-17-28(11-12-35-31)42-20-25-8-5-6-10-30(25)39-42/h11-12,14-18,20,22,26H,5-10,13,19,21H2,1-4H3,(H,37,43)(H,38,44)/t26-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-(4,5,6,7-tetrahydroindazol-2-yl)pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-(4,5,6,7-tetrahydroindazol-2-yl)pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate has a molecular weight of 610.76 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-(4,5,6,7-tetrahydroindazol-2-yl)pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 164543541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).