tert-butyl N-[(3R)-1-[3-(hydroxymethyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate

C29H42N6O3 — CID 71160232

About tert-butyl N-[(3R)-1-[3-(hydroxymethyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3R)-1-[3-(hydroxymethyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 71160232) has the molecular formula C29H42N6O3 and a molecular weight of 522.69 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[3-(hydroxymethyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[3-(hydroxymethyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate
• PubChem CID: 71160232
• Molecular Formula: C29H42N6O3
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.33
• IUPAC Name: tert-butyl N-[(3R)-1-[3-(hydroxymethyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate
• SMILES: CN(CC1N=C2C=CC=C(N3CC[C@@H](N(C)C(=O)OC(C)(C)C)C3)N2C1CO)[C@H]1CCCc2cccnc21
• InChI: InChI=1S/C29H42N6O3/c1-29(2,3)38-28(37)33(5)21-14-16-34(17-21)26-13-7-12-25-31-22(24(19-36)35(25)26)18-32(4)23-11-6-9-20-10-8-15-30-27(20)23/h7-8,10,12-13,15,21-24,36H,6,9,11,14,16-19H2,1-5H3/t21-,22?,23+,24?/m1/s1
• InChIKey: AHRGRORBYCHIHE-IIQVAULWSA-N
• XLogP: 3.19
• TPSA: 84.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[3-(hydroxymethyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[3-(hydroxymethyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate (CID 71160232) is tert-butyl N-[(3R)-1-[3-(hydroxymethyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[3-(hydroxymethyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[3-(hydroxymethyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate is CN(CC1N=C2C=CC=C(N3CC[C@@H](N(C)C(=O)OC(C)(C)C)C3)N2C1CO)[C@H]1CCCc2cccnc21.

What is the InChIKey of tert-butyl N-[(3R)-1-[3-(hydroxymethyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate?

The InChIKey is AHRGRORBYCHIHE-IIQVAULWSA-N. The full InChI is InChI=1S/C29H42N6O3/c1-29(2,3)38-28(37)33(5)21-14-16-34(17-21)26-13-7-12-25-31-22(24(19-36)35(25)26)18-32(4)23-11-6-9-20-10-8-15-30-27(20)23/h7-8,10,12-13,15,21-24,36H,6,9,11,14,16-19H2,1-5H3/t21-,22?,23+,24?/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[3-(hydroxymethyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate?

tert-butyl N-[(3R)-1-[3-(hydroxymethyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 522.69 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[3-(hydroxymethyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 71160232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).