1,2-bis[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]ethane-1,2-diol

C64H78N12O4 — CID 87567314

IUPAC1,2-bis[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]ethane-1,2-diol
SMILESCOc1ccc([C@H](C)N(Cc2nc3cccc(N4CCN(C)CC4)n3c2C(O)C(O)c2c(CN([C@@H](C)c3ccc(OC)cc3)[C@H]3CCCc4cccnc43)nc3cccc(N4CCN(C)CC4)n23)[C@H]2CCCc3cccnc32)cc1
InChIInChI=1S/C64H78N12O4/c1-43(45-23-27-49(79-5)28-24-45)73(53-17-7-13-47-15-11-31-65-59(47)53)41-51-61(75-55(67-51)19-9-21-57(75)71-37-33-69(3)34-38-71)63(77)64(78)62-52(68-56-20-10-22-58(76(56)62)72-39-35-70(4)36-40-72)42-74(44(2)46-25-29-50(80-6)30-26-46)54-18-8-14-48-16-12-32-66-60(48)54/h9-12,15-16,19-32,43-44,53-54,63-64,77-78H,7-8,13-14,17-18,33-42H2,1-6H3/t43-,44-,53-,54-,63?,64?/m0/s1
InChIKeyCUIAOMLPWWYWDA-QADUUJKRSA-N
MW1079.41 g/mol
LogP9.34
Rot. Bonds17

About 1,2-bis[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]ethane-1,2-diol

1,2-bis[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]ethane-1,2-diol (PubChem CID 87567314) has the molecular formula C64H78N12O4 and a molecular weight of 1079.41 g/mol. Its IUPAC name is 1,2-bis[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]ethane-1,2-diol.

Molecular Properties

Compound Name1,2-bis[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]ethane-1,2-diol
PubChem CID87567314
Molecular FormulaC64H78N12O4
Molecular Weight1079.41 g/mol
Exact Mass1078.63
IUPAC Name1,2-bis[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]ethane-1,2-diol
SMILESCOc1ccc([C@H](C)N(Cc2nc3cccc(N4CCN(C)CC4)n3c2C(O)C(O)c2c(CN([C@@H](C)c3ccc(OC)cc3)[C@H]3CCCc4cccnc43)nc3cccc(N4CCN(C)CC4)n23)[C@H]2CCCc3cccnc32)cc1
InChIInChI=1S/C64H78N12O4/c1-43(45-23-27-49(79-5)28-24-45)73(53-17-7-13-47-15-11-31-65-59(47)53)41-51-61(75-55(67-51)19-9-21-57(75)71-37-33-69(3)34-38-71)63(77)64(78)62-52(68-56-20-10-22-58(76(56)62)72-39-35-70(4)36-40-72)42-74(44(2)46-25-29-50(80-6)30-26-46)54-18-8-14-48-16-12-32-66-60(48)54/h9-12,15-16,19-32,43-44,53-54,63-64,77-78H,7-8,13-14,17-18,33-42H2,1-6H3/t43-,44-,53-,54-,63?,64?/m0/s1
InChIKeyCUIAOMLPWWYWDA-QADUUJKRSA-N
XLogP9.34
TPSA138.74 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.41
LogP ≤ 59.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 1,2-bis[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]ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[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]ethane-1,2-diol?
The IUPAC name of 1,2-bis[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]ethane-1,2-diol (CID 87567314) is 1,2-bis[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]ethane-1,2-diol.
What is the SMILES notation for 1,2-bis[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]ethane-1,2-diol?
The canonical SMILES for 1,2-bis[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]ethane-1,2-diol is COc1ccc([C@H](C)N(Cc2nc3cccc(N4CCN(C)CC4)n3c2C(O)C(O)c2c(CN([C@@H](C)c3ccc(OC)cc3)[C@H]3CCCc4cccnc43)nc3cccc(N4CCN(C)CC4)n23)[C@H]2CCCc3cccnc32)cc1.
What is the InChIKey of 1,2-bis[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]ethane-1,2-diol?
The InChIKey is CUIAOMLPWWYWDA-QADUUJKRSA-N. The full InChI is InChI=1S/C64H78N12O4/c1-43(45-23-27-49(79-5)28-24-45)73(53-17-7-13-47-15-11-31-65-59(47)53)41-51-61(75-55(67-51)19-9-21-57(75)71-37-33-69(3)34-38-71)63(77)64(78)62-52(68-56-20-10-22-58(76(56)62)72-39-35-70(4)36-40-72)42-74(44(2)46-25-29-50(80-6)30-26-46)54-18-8-14-48-16-12-32-66-60(48)54/h9-12,15-16,19-32,43-44,53-54,63-64,77-78H,7-8,13-14,17-18,33-42H2,1-6H3/t43-,44-,53-,54-,63?,64?/m0/s1.
What are the key properties of 1,2-bis[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]ethane-1,2-diol?
1,2-bis[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]ethane-1,2-diol has a molecular weight of 1079.41 g/mol, XLogP of 9.34, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[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]ethane-1,2-diol is sourced from PubChem (CID 87567314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).