[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

C64H80N12O4 — CID 87567311

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
SMILESCOc1ccc([C@H](C)N(Cc2nc3cccc(N4CCN(C)CC4)n3c2CO)[C@H]2CCCc3cccnc32)cc1.COc1ccc([C@H](C)N(Cc2nc3cccc(N4CCN(C)CC4)n3c2CO)[C@H]2CCCc3cccnc32)cc1
InChIInChI=1S/2C32H40N6O2/c2*1-23(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/h2*5-6,8,10-16,23,28,39H,4,7,9,17-22H2,1-3H3/t2*23-,28-/m00/s1
InChIKeySJMWCPOJNOUADK-KZPYNIOESA-N
MW1081.42 g/mol
LogP9.25
Rot. Bonds16

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

[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 (PubChem CID 87567311) has the molecular formula C64H80N12O4 and a molecular weight of 1081.42 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.

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
PubChem CID87567311
Molecular FormulaC64H80N12O4
Molecular Weight1081.42 g/mol
Exact Mass1080.64
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
SMILESCOc1ccc([C@H](C)N(Cc2nc3cccc(N4CCN(C)CC4)n3c2CO)[C@H]2CCCc3cccnc32)cc1.COc1ccc([C@H](C)N(Cc2nc3cccc(N4CCN(C)CC4)n3c2CO)[C@H]2CCCc3cccnc32)cc1
InChIInChI=1S/2C32H40N6O2/c2*1-23(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/h2*5-6,8,10-16,23,28,39H,4,7,9,17-22H2,1-3H3/t2*23-,28-/m00/s1
InChIKeySJMWCPOJNOUADK-KZPYNIOESA-N
XLogP9.25
TPSA138.74 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.42
LogP ≤ 59.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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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?
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 (CID 87567311) 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.
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?
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 is COc1ccc([C@H](C)N(Cc2nc3cccc(N4CCN(C)CC4)n3c2CO)[C@H]2CCCc3cccnc32)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?
The InChIKey is SJMWCPOJNOUADK-KZPYNIOESA-N. The full InChI is InChI=1S/2C32H40N6O2/c2*1-23(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/h2*5-6,8,10-16,23,28,39H,4,7,9,17-22H2,1-3H3/t2*23-,28-/m00/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?
[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 has a molecular weight of 1081.42 g/mol, XLogP of 9.25, 16 rotatable bonds, 2 hydrogen bond donors, and 16 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 is sourced from PubChem (CID 87567311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).