tert-butyl N-[4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate

C32H38ClN5O4 — CID 140914752

About tert-butyl N-[4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate

tert-butyl N-[4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate (PubChem CID 140914752) has the molecular formula C32H38ClN5O4 and a molecular weight of 592.14 g/mol. Its IUPAC name is tert-butyl N-[4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate
• PubChem CID: 140914752
• Molecular Formula: C32H38ClN5O4
• Molecular Weight: 592.14 g/mol
• Exact Mass: 591.26
• IUPAC Name: tert-butyl N-[4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate
• SMILES: COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccc(N(C)C(=O)OC(C)(C)C)cc5)C4)cc3n2)cc1Cl
• InChI: InChI=1S/C32H38ClN5O4/c1-32(2,3)42-31(39)36(4)23-9-7-21(8-10-23)18-34-22-11-13-37(19-22)24-12-14-38-20-27(35-30(38)15-24)25-16-26(33)29(41-6)17-28(25)40-5/h7-10,12,14-17,20,22,34H,11,13,18-19H2,1-6H3/t22-/m0/s1
• InChIKey: LHXNIEPTNNRUBX-QFIPXVFZSA-N
• XLogP: 6.41
• TPSA: 80.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.14
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate (CID 140914752) is tert-butyl N-[4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate is COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccc(N(C)C(=O)OC(C)(C)C)cc5)C4)cc3n2)cc1Cl.

What is the InChIKey of tert-butyl N-[4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate?

The InChIKey is LHXNIEPTNNRUBX-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H38ClN5O4/c1-32(2,3)42-31(39)36(4)23-9-7-21(8-10-23)18-34-22-11-13-37(19-22)24-12-14-38-20-27(35-30(38)15-24)25-16-26(33)29(41-6)17-28(25)40-5/h7-10,12,14-17,20,22,34H,11,13,18-19H2,1-6H3/t22-/m0/s1.

What are the key properties of tert-butyl N-[4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate?

tert-butyl N-[4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate has a molecular weight of 592.14 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 140914752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).