tert-butyl N-[[4-[[[2-[4-(2-hydroxy-3-pyrrolidin-1-ylpropyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate

C35H53N5O4 — CID 86637050

About tert-butyl N-[[4-[[[2-[4-(2-hydroxy-3-pyrrolidin-1-ylpropyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[[2-[4-(2-hydroxy-3-pyrrolidin-1-ylpropyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate (PubChem CID 86637050) has the molecular formula C35H53N5O4 and a molecular weight of 607.84 g/mol. Its IUPAC name is tert-butyl N-[[4-[[[2-[4-(2-hydroxy-3-pyrrolidin-1-ylpropyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[[2-[4-(2-hydroxy-3-pyrrolidin-1-ylpropyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
• PubChem CID: 86637050
• Molecular Formula: C35H53N5O4
• Molecular Weight: 607.84 g/mol
• Exact Mass: 607.41
• IUPAC Name: tert-butyl N-[[4-[[[2-[4-(2-hydroxy-3-pyrrolidin-1-ylpropyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2cc(N3CCC(CC(O)CN4CCCC4)CC3)nc3ccccc23)CC1
• InChI: InChI=1S/C35H53N5O4/c1-35(2,3)44-34(43)37-23-27-12-10-26(11-13-27)22-36-33(42)30-21-32(38-31-9-5-4-8-29(30)31)40-18-14-25(15-19-40)20-28(41)24-39-16-6-7-17-39/h4-5,8-9,21,25-28,41H,6-7,10-20,22-24H2,1-3H3,(H,36,42)(H,37,43)
• InChIKey: PMNXNKWCVAPCLH-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.84
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[[2-[4-(2-hydroxy-3-pyrrolidin-1-ylpropyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[[[2-[4-(2-hydroxy-3-pyrrolidin-1-ylpropyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate (CID 86637050) is tert-butyl N-[[4-[[[2-[4-(2-hydroxy-3-pyrrolidin-1-ylpropyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[[[2-[4-(2-hydroxy-3-pyrrolidin-1-ylpropyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[[[2-[4-(2-hydroxy-3-pyrrolidin-1-ylpropyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2cc(N3CCC(CC(O)CN4CCCC4)CC3)nc3ccccc23)CC1.

What is the InChIKey of tert-butyl N-[[4-[[[2-[4-(2-hydroxy-3-pyrrolidin-1-ylpropyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?

The InChIKey is PMNXNKWCVAPCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N5O4/c1-35(2,3)44-34(43)37-23-27-12-10-26(11-13-27)22-36-33(42)30-21-32(38-31-9-5-4-8-29(30)31)40-18-14-25(15-19-40)20-28(41)24-39-16-6-7-17-39/h4-5,8-9,21,25-28,41H,6-7,10-20,22-24H2,1-3H3,(H,36,42)(H,37,43).

What are the key properties of tert-butyl N-[[4-[[[2-[4-(2-hydroxy-3-pyrrolidin-1-ylpropyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?

tert-butyl N-[[4-[[[2-[4-(2-hydroxy-3-pyrrolidin-1-ylpropyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate has a molecular weight of 607.84 g/mol, XLogP of 5.36, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[[2-[4-(2-hydroxy-3-pyrrolidin-1-ylpropyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 86637050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).