2-[7-[[5-(2-hydroxy-2-pyridin-4-ylethyl)-2-methyl-6a,7,8,9,10,12-hexahydro-6H-indolo[2,3-b]quinolizin-9-yl]methyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-1-pyridin-4-ylethanol

C45H50N6O2 — CID 123335371

IUPAC2-[7-[[5-(2-hydroxy-2-pyridin-4-ylethyl)-2-methyl-6a,7,8,9,10,12-hexahydro-6H-indolo[2,3-b]quinolizin-9-yl]methyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-1-pyridin-4-ylethanol
SMILESCc1ccc2c(c1)c1c(n2CC(O)c2ccncc2)CC2CCC(Cc3ccc4c(c3)c3c(n4CC(O)c4ccncc4)CC4CCCN4C3)CN2C1
InChIInChI=1S/C45H50N6O2/c1-29-4-8-40-36(19-29)39-26-49-24-31(5-7-35(49)23-43(39)50(40)27-44(52)32-10-14-46-15-11-32)20-30-6-9-41-37(21-30)38-25-48-18-2-3-34(48)22-42(38)51(41)28-45(53)33-12-16-47-17-13-33/h4,6,8-17,19,21,31,34-35,44-45,52-53H,2-3,5,7,18,20,22-28H2,1H3
InChIKeyCAQRTTUSDKRTCN-UHFFFAOYSA-N
MW706.94 g/mol
LogP7.06
Rot. Bonds8

About 2-[7-[[5-(2-hydroxy-2-pyridin-4-ylethyl)-2-methyl-6a,7,8,9,10,12-hexahydro-6H-indolo[2,3-b]quinolizin-9-yl]methyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-1-pyridin-4-ylethanol

2-[7-[[5-(2-hydroxy-2-pyridin-4-ylethyl)-2-methyl-6a,7,8,9,10,12-hexahydro-6H-indolo[2,3-b]quinolizin-9-yl]methyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-1-pyridin-4-ylethanol (PubChem CID 123335371) has the molecular formula C45H50N6O2 and a molecular weight of 706.94 g/mol. Its IUPAC name is 2-[7-[[5-(2-hydroxy-2-pyridin-4-ylethyl)-2-methyl-6a,7,8,9,10,12-hexahydro-6H-indolo[2,3-b]quinolizin-9-yl]methyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-1-pyridin-4-ylethanol.

Molecular Properties

Compound Name2-[7-[[5-(2-hydroxy-2-pyridin-4-ylethyl)-2-methyl-6a,7,8,9,10,12-hexahydro-6H-indolo[2,3-b]quinolizin-9-yl]methyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-1-pyridin-4-ylethanol
PubChem CID123335371
Molecular FormulaC45H50N6O2
Molecular Weight706.94 g/mol
Exact Mass706.40
IUPAC Name2-[7-[[5-(2-hydroxy-2-pyridin-4-ylethyl)-2-methyl-6a,7,8,9,10,12-hexahydro-6H-indolo[2,3-b]quinolizin-9-yl]methyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-1-pyridin-4-ylethanol
SMILESCc1ccc2c(c1)c1c(n2CC(O)c2ccncc2)CC2CCC(Cc3ccc4c(c3)c3c(n4CC(O)c4ccncc4)CC4CCCN4C3)CN2C1
InChIInChI=1S/C45H50N6O2/c1-29-4-8-40-36(19-29)39-26-49-24-31(5-7-35(49)23-43(39)50(40)27-44(52)32-10-14-46-15-11-32)20-30-6-9-41-37(21-30)38-25-48-18-2-3-34(48)22-42(38)51(41)28-45(53)33-12-16-47-17-13-33/h4,6,8-17,19,21,31,34-35,44-45,52-53H,2-3,5,7,18,20,22-28H2,1H3
InChIKeyCAQRTTUSDKRTCN-UHFFFAOYSA-N
XLogP7.06
TPSA82.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.94
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-[7-[[5-(2-hydroxy-2-pyridin-4-ylethyl)-2-methyl-6a,7,8,9,10,12-hexahydro-6H-indolo[2,3-b]quinolizin-9-yl]methyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-1-pyridin-4-ylethanol with MolForge

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Related Compounds

Cinchonine Sulfate
CID 11948449
Cinchonidine sulfate
CID 57383488
(2Z)-2-[[5-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-ol
CID 52945174
(2Z)-2-[(1-benzyl-5-methylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol
CID 44434988
(2Z)-2-[[5-methyl-1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-ol
CID 44434990
(S)-[5-ethenyl-1-[[3-[[5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 25129577
(S)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(1-benzylquinolin-1-ium-4-yl)methanol
CID 162416014
Cinchonidine sulfate trihydrate
CID 76965645
Sulfuric acid--cinchonan-9-ol (1/2)
CID 57369772
2-(2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5(2H)-yl)-1-(pyridin-4-yl)ethanol
CID 60197781
1-(3-fluoropyridin-4-yl)-2-(10-methyl-2,3,5,6-tetrahydro-1H-indolizino[7,8-b]indol-7 (11cH)-yl)ethanol
CID 73053638
1-(9-fluoro-7-methyl-2,3-dihydro-1H-indolizino[7,6-b]indol-10(5H,11H,11aH)-yl)-2-(pyridin-4-yl)propan-2-ol
CID 73295646

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[5-(2-hydroxy-2-pyridin-4-ylethyl)-2-methyl-6a,7,8,9,10,12-hexahydro-6H-indolo[2,3-b]quinolizin-9-yl]methyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-1-pyridin-4-ylethanol?
The IUPAC name of 2-[7-[[5-(2-hydroxy-2-pyridin-4-ylethyl)-2-methyl-6a,7,8,9,10,12-hexahydro-6H-indolo[2,3-b]quinolizin-9-yl]methyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-1-pyridin-4-ylethanol (CID 123335371) is 2-[7-[[5-(2-hydroxy-2-pyridin-4-ylethyl)-2-methyl-6a,7,8,9,10,12-hexahydro-6H-indolo[2,3-b]quinolizin-9-yl]methyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-1-pyridin-4-ylethanol.
What is the SMILES notation for 2-[7-[[5-(2-hydroxy-2-pyridin-4-ylethyl)-2-methyl-6a,7,8,9,10,12-hexahydro-6H-indolo[2,3-b]quinolizin-9-yl]methyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-1-pyridin-4-ylethanol?
The canonical SMILES for 2-[7-[[5-(2-hydroxy-2-pyridin-4-ylethyl)-2-methyl-6a,7,8,9,10,12-hexahydro-6H-indolo[2,3-b]quinolizin-9-yl]methyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-1-pyridin-4-ylethanol is Cc1ccc2c(c1)c1c(n2CC(O)c2ccncc2)CC2CCC(Cc3ccc4c(c3)c3c(n4CC(O)c4ccncc4)CC4CCCN4C3)CN2C1.
What is the InChIKey of 2-[7-[[5-(2-hydroxy-2-pyridin-4-ylethyl)-2-methyl-6a,7,8,9,10,12-hexahydro-6H-indolo[2,3-b]quinolizin-9-yl]methyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-1-pyridin-4-ylethanol?
The InChIKey is CAQRTTUSDKRTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N6O2/c1-29-4-8-40-36(19-29)39-26-49-24-31(5-7-35(49)23-43(39)50(40)27-44(52)32-10-14-46-15-11-32)20-30-6-9-41-37(21-30)38-25-48-18-2-3-34(48)22-42(38)51(41)28-45(53)33-12-16-47-17-13-33/h4,6,8-17,19,21,31,34-35,44-45,52-53H,2-3,5,7,18,20,22-28H2,1H3.
What are the key properties of 2-[7-[[5-(2-hydroxy-2-pyridin-4-ylethyl)-2-methyl-6a,7,8,9,10,12-hexahydro-6H-indolo[2,3-b]quinolizin-9-yl]methyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-1-pyridin-4-ylethanol?
2-[7-[[5-(2-hydroxy-2-pyridin-4-ylethyl)-2-methyl-6a,7,8,9,10,12-hexahydro-6H-indolo[2,3-b]quinolizin-9-yl]methyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-1-pyridin-4-ylethanol has a molecular weight of 706.94 g/mol, XLogP of 7.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[5-(2-hydroxy-2-pyridin-4-ylethyl)-2-methyl-6a,7,8,9,10,12-hexahydro-6H-indolo[2,3-b]quinolizin-9-yl]methyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-10-yl]-1-pyridin-4-ylethanol is sourced from PubChem (CID 123335371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).