benzyl N-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]carbamate

C32H41N7O2 — CID 71067143

IUPACbenzyl N-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]carbamate
SMILESCN1CCN(C2=CC=CC3=NC(CN(C)[C@H]4CCCc5cccnc54)C(CNC(=O)OCc4ccccc4)N23)CC1
InChIInChI=1S/C32H41N7O2/c1-36-17-19-38(20-18-36)30-15-7-14-29-35-26(22-37(2)27-13-6-11-25-12-8-16-33-31(25)27)28(39(29)30)21-34-32(40)41-23-24-9-4-3-5-10-24/h3-5,7-10,12,14-16,26-28H,6,11,13,17-23H2,1-2H3,(H,34,40)/t26?,27-,28?/m0/s1
InChIKeyRLEHNRMDIYPIJU-XLQDAESGSA-N
MW555.73 g/mol
LogP3.43
Rot. Bonds8

About benzyl N-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]carbamate

benzyl N-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]carbamate (PubChem CID 71067143) has the molecular formula C32H41N7O2 and a molecular weight of 555.73 g/mol. Its IUPAC name is benzyl N-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]carbamate
PubChem CID71067143
Molecular FormulaC32H41N7O2
Molecular Weight555.73 g/mol
Exact Mass555.33
IUPAC Namebenzyl N-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]carbamate
SMILESCN1CCN(C2=CC=CC3=NC(CN(C)[C@H]4CCCc5cccnc54)C(CNC(=O)OCc4ccccc4)N23)CC1
InChIInChI=1S/C32H41N7O2/c1-36-17-19-38(20-18-36)30-15-7-14-29-35-26(22-37(2)27-13-6-11-25-12-8-16-33-31(25)27)28(39(29)30)21-34-32(40)41-23-24-9-4-3-5-10-24/h3-5,7-10,12,14-16,26-28H,6,11,13,17-23H2,1-2H3,(H,34,40)/t26?,27-,28?/m0/s1
InChIKeyRLEHNRMDIYPIJU-XLQDAESGSA-N
XLogP3.43
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.73
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl N-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]carbamate (CID 71067143) is benzyl N-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]carbamate is CN1CCN(C2=CC=CC3=NC(CN(C)[C@H]4CCCc5cccnc54)C(CNC(=O)OCc4ccccc4)N23)CC1.
What is the InChIKey of benzyl N-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]carbamate?
The InChIKey is RLEHNRMDIYPIJU-XLQDAESGSA-N. The full InChI is InChI=1S/C32H41N7O2/c1-36-17-19-38(20-18-36)30-15-7-14-29-35-26(22-37(2)27-13-6-11-25-12-8-16-33-31(25)27)28(39(29)30)21-34-32(40)41-23-24-9-4-3-5-10-24/h3-5,7-10,12,14-16,26-28H,6,11,13,17-23H2,1-2H3,(H,34,40)/t26?,27-,28?/m0/s1.
What are the key properties of benzyl N-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]carbamate?
benzyl N-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]carbamate has a molecular weight of 555.73 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]carbamate is sourced from PubChem (CID 71067143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).