propan-2-yl 5-[1-[4-[[5-[5-[1-[4-(dimethylamino)piperidin-1-yl]ethenyl]-6-methyl-7-propan-2-yloxycarbonylindolizin-2-yl]-3-pyridinyl]methyl-methylamino]piperidin-1-yl]ethyl]-6-methyl-2-pyridin-3-ylindolizine-7-carboxylate

C54H68N8O4 — CID 139311085

IUPACpropan-2-yl 5-[1-[4-[[5-[5-[1-[4-(dimethylamino)piperidin-1-yl]ethenyl]-6-methyl-7-propan-2-yloxycarbonylindolizin-2-yl]-3-pyridinyl]methyl-methylamino]piperidin-1-yl]ethyl]-6-methyl-2-pyridin-3-ylindolizine-7-carboxylate
SMILESC=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cncc(CN(C)C4CCN(C(C)c5c(C)c(C(=O)OC(C)C)cc6cc(-c7cccnc7)cn56)CC4)c3)cn12)N1CCC(N(C)C)CC1
InChIInChI=1S/C54H68N8O4/c1-34(2)65-53(63)49-26-47-24-43(41-13-12-18-55-29-41)32-61(47)51(36(49)5)39(8)60-21-16-46(17-22-60)58(11)31-40-23-42(30-56-28-40)44-25-48-27-50(54(64)66-35(3)4)37(6)52(62(48)33-44)38(7)59-19-14-45(15-20-59)57(9)10/h12-13,18,23-30,32-35,39,45-46H,7,14-17,19-22,31H2,1-6,8-11H3
InChIKeyGSXHADGQIVYOHR-UHFFFAOYSA-N
MW893.19 g/mol
LogP9.72
Rot. Bonds14

About propan-2-yl 5-[1-[4-[[5-[5-[1-[4-(dimethylamino)piperidin-1-yl]ethenyl]-6-methyl-7-propan-2-yloxycarbonylindolizin-2-yl]-3-pyridinyl]methyl-methylamino]piperidin-1-yl]ethyl]-6-methyl-2-pyridin-3-ylindolizine-7-carboxylate

propan-2-yl 5-[1-[4-[[5-[5-[1-[4-(dimethylamino)piperidin-1-yl]ethenyl]-6-methyl-7-propan-2-yloxycarbonylindolizin-2-yl]-3-pyridinyl]methyl-methylamino]piperidin-1-yl]ethyl]-6-methyl-2-pyridin-3-ylindolizine-7-carboxylate (PubChem CID 139311085) has the molecular formula C54H68N8O4 and a molecular weight of 893.19 g/mol. Its IUPAC name is propan-2-yl 5-[1-[4-[[5-[5-[1-[4-(dimethylamino)piperidin-1-yl]ethenyl]-6-methyl-7-propan-2-yloxycarbonylindolizin-2-yl]-3-pyridinyl]methyl-methylamino]piperidin-1-yl]ethyl]-6-methyl-2-pyridin-3-ylindolizine-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[1-[4-[[5-[5-[1-[4-(dimethylamino)piperidin-1-yl]ethenyl]-6-methyl-7-propan-2-yloxycarbonylindolizin-2-yl]-3-pyridinyl]methyl-methylamino]piperidin-1-yl]ethyl]-6-methyl-2-pyridin-3-ylindolizine-7-carboxylate
PubChem CID139311085
Molecular FormulaC54H68N8O4
Molecular Weight893.19 g/mol
Exact Mass892.54
IUPAC Namepropan-2-yl 5-[1-[4-[[5-[5-[1-[4-(dimethylamino)piperidin-1-yl]ethenyl]-6-methyl-7-propan-2-yloxycarbonylindolizin-2-yl]-3-pyridinyl]methyl-methylamino]piperidin-1-yl]ethyl]-6-methyl-2-pyridin-3-ylindolizine-7-carboxylate
SMILESC=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cncc(CN(C)C4CCN(C(C)c5c(C)c(C(=O)OC(C)C)cc6cc(-c7cccnc7)cn56)CC4)c3)cn12)N1CCC(N(C)C)CC1
InChIInChI=1S/C54H68N8O4/c1-34(2)65-53(63)49-26-47-24-43(41-13-12-18-55-29-41)32-61(47)51(36(49)5)39(8)60-21-16-46(17-22-60)58(11)31-40-23-42(30-56-28-40)44-25-48-27-50(54(64)66-35(3)4)37(6)52(62(48)33-44)38(7)59-19-14-45(15-20-59)57(9)10/h12-13,18,23-30,32-35,39,45-46H,7,14-17,19-22,31H2,1-6,8-11H3
InChIKeyGSXHADGQIVYOHR-UHFFFAOYSA-N
XLogP9.72
TPSA100.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.19
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze propan-2-yl 5-[1-[4-[[5-[5-[1-[4-(dimethylamino)piperidin-1-yl]ethenyl]-6-methyl-7-propan-2-yloxycarbonylindolizin-2-yl]-3-pyridinyl]methyl-methylamino]piperidin-1-yl]ethyl]-6-methyl-2-pyridin-3-ylindolizine-7-carboxylate with MolForge

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Related Compounds

Ethyl 9-[5-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
CID 71539200
Ethyl 9-[6-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
CID 71539242
Ruthenium bis(bipyridine)dicarboxybipyridine
CID 3081541
6-[9-(3-Phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]oxyhexyl 9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carboxylate
CID 101886029
Methyl 7-phenyl-3-pyridin-2-ylindolizine-1-carboxylate
CID 86186029
Diethyl 2,2'-bipyridine-4,4'-dicarboxylate
CID 139049162
2-(4-Carboxylato-2-pyridinyl)pyridine-4-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+)
CID 168344486
Ethyl 1-(((3-(ethoxycarbonyl)-2-phenyl-1-indolizinyl)(phenyl)methoxy)(phenyl)methyl)-2-phenyl-3-indolizinecarboxylate
CID 373623
4-(9-Butylpyrido[3,4-b]indole-3-carbonyl)oxybutyl 9-butylpyrido[3,4-b]indole-3-carboxylate
CID 72187760
6-(9-Butylpyrido[3,4-b]indole-3-carbonyl)oxyhexyl 9-butylpyrido[3,4-b]indole-3-carboxylate
CID 72187761
5-(9-Butylpyrido[3,4-b]indole-3-carbonyl)oxypentyl 9-butylpyrido[3,4-b]indole-3-carboxylate
CID 72187762
9-(9-Butylpyrido[3,4-b]indole-3-carbonyl)oxynonyl 9-butylpyrido[3,4-b]indole-3-carboxylate
CID 72187800

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[1-[4-[[5-[5-[1-[4-(dimethylamino)piperidin-1-yl]ethenyl]-6-methyl-7-propan-2-yloxycarbonylindolizin-2-yl]-3-pyridinyl]methyl-methylamino]piperidin-1-yl]ethyl]-6-methyl-2-pyridin-3-ylindolizine-7-carboxylate?
The IUPAC name of propan-2-yl 5-[1-[4-[[5-[5-[1-[4-(dimethylamino)piperidin-1-yl]ethenyl]-6-methyl-7-propan-2-yloxycarbonylindolizin-2-yl]-3-pyridinyl]methyl-methylamino]piperidin-1-yl]ethyl]-6-methyl-2-pyridin-3-ylindolizine-7-carboxylate (CID 139311085) is propan-2-yl 5-[1-[4-[[5-[5-[1-[4-(dimethylamino)piperidin-1-yl]ethenyl]-6-methyl-7-propan-2-yloxycarbonylindolizin-2-yl]-3-pyridinyl]methyl-methylamino]piperidin-1-yl]ethyl]-6-methyl-2-pyridin-3-ylindolizine-7-carboxylate.
What is the SMILES notation for propan-2-yl 5-[1-[4-[[5-[5-[1-[4-(dimethylamino)piperidin-1-yl]ethenyl]-6-methyl-7-propan-2-yloxycarbonylindolizin-2-yl]-3-pyridinyl]methyl-methylamino]piperidin-1-yl]ethyl]-6-methyl-2-pyridin-3-ylindolizine-7-carboxylate?
The canonical SMILES for propan-2-yl 5-[1-[4-[[5-[5-[1-[4-(dimethylamino)piperidin-1-yl]ethenyl]-6-methyl-7-propan-2-yloxycarbonylindolizin-2-yl]-3-pyridinyl]methyl-methylamino]piperidin-1-yl]ethyl]-6-methyl-2-pyridin-3-ylindolizine-7-carboxylate is C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cncc(CN(C)C4CCN(C(C)c5c(C)c(C(=O)OC(C)C)cc6cc(-c7cccnc7)cn56)CC4)c3)cn12)N1CCC(N(C)C)CC1.
What is the InChIKey of propan-2-yl 5-[1-[4-[[5-[5-[1-[4-(dimethylamino)piperidin-1-yl]ethenyl]-6-methyl-7-propan-2-yloxycarbonylindolizin-2-yl]-3-pyridinyl]methyl-methylamino]piperidin-1-yl]ethyl]-6-methyl-2-pyridin-3-ylindolizine-7-carboxylate?
The InChIKey is GSXHADGQIVYOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H68N8O4/c1-34(2)65-53(63)49-26-47-24-43(41-13-12-18-55-29-41)32-61(47)51(36(49)5)39(8)60-21-16-46(17-22-60)58(11)31-40-23-42(30-56-28-40)44-25-48-27-50(54(64)66-35(3)4)37(6)52(62(48)33-44)38(7)59-19-14-45(15-20-59)57(9)10/h12-13,18,23-30,32-35,39,45-46H,7,14-17,19-22,31H2,1-6,8-11H3.
What are the key properties of propan-2-yl 5-[1-[4-[[5-[5-[1-[4-(dimethylamino)piperidin-1-yl]ethenyl]-6-methyl-7-propan-2-yloxycarbonylindolizin-2-yl]-3-pyridinyl]methyl-methylamino]piperidin-1-yl]ethyl]-6-methyl-2-pyridin-3-ylindolizine-7-carboxylate?
propan-2-yl 5-[1-[4-[[5-[5-[1-[4-(dimethylamino)piperidin-1-yl]ethenyl]-6-methyl-7-propan-2-yloxycarbonylindolizin-2-yl]-3-pyridinyl]methyl-methylamino]piperidin-1-yl]ethyl]-6-methyl-2-pyridin-3-ylindolizine-7-carboxylate has a molecular weight of 893.19 g/mol, XLogP of 9.72, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[1-[4-[[5-[5-[1-[4-(dimethylamino)piperidin-1-yl]ethenyl]-6-methyl-7-propan-2-yloxycarbonylindolizin-2-yl]-3-pyridinyl]methyl-methylamino]piperidin-1-yl]ethyl]-6-methyl-2-pyridin-3-ylindolizine-7-carboxylate is sourced from PubChem (CID 139311085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).