[2-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]methanol;[5-(4-methylpiperazin-1-yl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]imidazo[1,2-a]pyridin-3-yl]methanol

C56H72N12O3 — CID 87617193

IUPAC[2-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]methanol;[5-(4-methylpiperazin-1-yl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]imidazo[1,2-a]pyridin-3-yl]methanol
SMILESCN1CCN(c2cccc3nc(CN(C)C4CCCc5cccnc54)c(CO)n23)CC1.COc1ccc([C@H](C)N(Cc2nc3cccc(N4CCN(C)CC4)n3c2CO)[C@H]2CCCc3cccnc32)cc1
InChIInChI=1S/C32H40N6O2.C24H32N6O/c1-23(24-12-14-26(40-3)15-13-24)37(28-9-4-7-25-8-6-16-33-32(25)28)21-27-29(22-39)38-30(34-27)10-5-11-31(38)36-19-17-35(2)18-20-36;1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h5-6,8,10-16,23,28,39H,4,7,9,17-22H2,1-3H3;4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t23-,28-;/m0./s1
InChIKeyWCQOYJQTTLEMBQ-DVASCVOVSA-N
MW961.27 g/mol
LogP7.11
Rot. Bonds13

About [2-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]methanol;[5-(4-methylpiperazin-1-yl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]imidazo[1,2-a]pyridin-3-yl]methanol

[2-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]methanol;[5-(4-methylpiperazin-1-yl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]imidazo[1,2-a]pyridin-3-yl]methanol (PubChem CID 87617193) has the molecular formula C56H72N12O3 and a molecular weight of 961.27 g/mol. Its IUPAC name is [2-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]methanol;[5-(4-methylpiperazin-1-yl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]imidazo[1,2-a]pyridin-3-yl]methanol.

Molecular Properties

Compound Name[2-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]methanol;[5-(4-methylpiperazin-1-yl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]imidazo[1,2-a]pyridin-3-yl]methanol
PubChem CID87617193
Molecular FormulaC56H72N12O3
Molecular Weight961.27 g/mol
Exact Mass960.59
IUPAC Name[2-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]methanol;[5-(4-methylpiperazin-1-yl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]imidazo[1,2-a]pyridin-3-yl]methanol
SMILESCN1CCN(c2cccc3nc(CN(C)C4CCCc5cccnc54)c(CO)n23)CC1.COc1ccc([C@H](C)N(Cc2nc3cccc(N4CCN(C)CC4)n3c2CO)[C@H]2CCCc3cccnc32)cc1
InChIInChI=1S/C32H40N6O2.C24H32N6O/c1-23(24-12-14-26(40-3)15-13-24)37(28-9-4-7-25-8-6-16-33-32(25)28)21-27-29(22-39)38-30(34-27)10-5-11-31(38)36-19-17-35(2)18-20-36;1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h5-6,8,10-16,23,28,39H,4,7,9,17-22H2,1-3H3;4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t23-,28-;/m0./s1
InChIKeyWCQOYJQTTLEMBQ-DVASCVOVSA-N
XLogP7.11
TPSA129.51 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.27
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze [2-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]methanol;[5-(4-methylpiperazin-1-yl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]imidazo[1,2-a]pyridin-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]methanol;[5-(4-methylpiperazin-1-yl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]imidazo[1,2-a]pyridin-3-yl]methanol?
The IUPAC name of [2-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]methanol;[5-(4-methylpiperazin-1-yl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]imidazo[1,2-a]pyridin-3-yl]methanol (CID 87617193) is [2-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]methanol;[5-(4-methylpiperazin-1-yl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]imidazo[1,2-a]pyridin-3-yl]methanol.
What is the SMILES notation for [2-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]methanol;[5-(4-methylpiperazin-1-yl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]imidazo[1,2-a]pyridin-3-yl]methanol?
The canonical SMILES for [2-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]methanol;[5-(4-methylpiperazin-1-yl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]imidazo[1,2-a]pyridin-3-yl]methanol is CN1CCN(c2cccc3nc(CN(C)C4CCCc5cccnc54)c(CO)n23)CC1.COc1ccc([C@H](C)N(Cc2nc3cccc(N4CCN(C)CC4)n3c2CO)[C@H]2CCCc3cccnc32)cc1.
What is the InChIKey of [2-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]methanol;[5-(4-methylpiperazin-1-yl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]imidazo[1,2-a]pyridin-3-yl]methanol?
The InChIKey is WCQOYJQTTLEMBQ-DVASCVOVSA-N. The full InChI is InChI=1S/C32H40N6O2.C24H32N6O/c1-23(24-12-14-26(40-3)15-13-24)37(28-9-4-7-25-8-6-16-33-32(25)28)21-27-29(22-39)38-30(34-27)10-5-11-31(38)36-19-17-35(2)18-20-36;1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h5-6,8,10-16,23,28,39H,4,7,9,17-22H2,1-3H3;4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t23-,28-;/m0./s1.
What are the key properties of [2-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]methanol;[5-(4-methylpiperazin-1-yl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]imidazo[1,2-a]pyridin-3-yl]methanol?
[2-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]methanol;[5-(4-methylpiperazin-1-yl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]imidazo[1,2-a]pyridin-3-yl]methanol has a molecular weight of 961.27 g/mol, XLogP of 7.11, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]methanol;[5-(4-methylpiperazin-1-yl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]imidazo[1,2-a]pyridin-3-yl]methanol is sourced from PubChem (CID 87617193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).