3-[4-[2-hydroxy-1-(2-methyl-7-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-yl]pyridin-1-ium-1-yl]-3-[8-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanenitrile

C46H54N7O+ — CID 90697732

IUPAC3-[4-[2-hydroxy-1-(2-methyl-7-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-yl]pyridin-1-ium-1-yl]-3-[8-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanenitrile
SMILESCc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C(CC#N)[n+]2ccc(C(C)(O)Cn3c4c(c5ccc(C(C)C)cc53)CN(C)CC4)cc2)C1
InChIInChI=1S/C46H54N7O/c1-31(2)35-10-11-37-39-28-49(6)20-17-43(39)53(44(37)26-35)30-46(5,54)36-15-21-50(22-16-36)45(13-19-47)51-23-18-42-40(29-51)38-25-32(3)7-12-41(38)52(42)24-14-34-9-8-33(4)48-27-34/h7-12,15-16,21-22,25-27,31,45,54H,13-14,17-18,20,23-24,28-30H2,1-6H3/q+1
InChIKeyYPOWTBQYBIVNDD-UHFFFAOYSA-N
MW720.99 g/mol
LogP7.63
Rot. Bonds10

About 3-[4-[2-hydroxy-1-(2-methyl-7-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-yl]pyridin-1-ium-1-yl]-3-[8-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanenitrile

3-[4-[2-hydroxy-1-(2-methyl-7-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-yl]pyridin-1-ium-1-yl]-3-[8-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanenitrile (PubChem CID 90697732) has the molecular formula C46H54N7O+ and a molecular weight of 720.99 g/mol. Its IUPAC name is 3-[4-[2-hydroxy-1-(2-methyl-7-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-yl]pyridin-1-ium-1-yl]-3-[8-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[2-hydroxy-1-(2-methyl-7-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-yl]pyridin-1-ium-1-yl]-3-[8-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanenitrile
PubChem CID90697732
Molecular FormulaC46H54N7O+
Molecular Weight720.99 g/mol
Exact Mass720.44
IUPAC Name3-[4-[2-hydroxy-1-(2-methyl-7-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-yl]pyridin-1-ium-1-yl]-3-[8-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanenitrile
SMILESCc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C(CC#N)[n+]2ccc(C(C)(O)Cn3c4c(c5ccc(C(C)C)cc53)CN(C)CC4)cc2)C1
InChIInChI=1S/C46H54N7O/c1-31(2)35-10-11-37-39-28-49(6)20-17-43(39)53(44(37)26-35)30-46(5,54)36-15-21-50(22-16-36)45(13-19-47)51-23-18-42-40(29-51)38-25-32(3)7-12-41(38)52(42)24-14-34-9-8-33(4)48-27-34/h7-12,15-16,21-22,25-27,31,45,54H,13-14,17-18,20,23-24,28-30H2,1-6H3/q+1
InChIKeyYPOWTBQYBIVNDD-UHFFFAOYSA-N
XLogP7.63
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.99
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[4-[2-hydroxy-1-(2-methyl-7-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-yl]pyridin-1-ium-1-yl]-3-[8-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanenitrile with MolForge

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Related Compounds

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
1-(9-Fluoro-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol
CID 73296738
1-(11-Fluoro-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol
CID 73296739
2-Pyridin-4-yl-1-[10-(trifluoromethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]propan-2-ol
CID 73331113
(2S)-1-[(11cR)-10-(trifluoromethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-2-pyridin-4-ylpropan-2-ol
CID 118481802
(2S)-1-[(11cR)-8-fluoro-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-2-pyridin-4-ylpropan-2-ol
CID 118481820
2-(2-Fluoro-4-pyridinyl)-1-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)propan-2-ol
CID 118489645
1-(8-Fluoro-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol
CID 118489658
1-[11c-(fluoromethyl)-10-methyl-2,3,5,6-tetrahydro-1H-indolizino[7,8-b]indol-7-yl]-2-pyridin-4-ylpropan-2-ol
CID 73331672
2-(pyridin-4-yl)-1-(2,3,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5(2H)-yl)propan-2-ol
CID 49779376
1-(7-Isopropyl-2-methyl-1,2,3,4-tetrahydro-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-yl-propan-2-ol
CID 49779378
1-(1,2,3,4-Tetrahydro-2,8-dimethylpyrido[4,3-b]indol-5-yl)-2-(pyridin-4-yl)butan-2-ol
CID 49779446

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-hydroxy-1-(2-methyl-7-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-yl]pyridin-1-ium-1-yl]-3-[8-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanenitrile?
The IUPAC name of 3-[4-[2-hydroxy-1-(2-methyl-7-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-yl]pyridin-1-ium-1-yl]-3-[8-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanenitrile (CID 90697732) is 3-[4-[2-hydroxy-1-(2-methyl-7-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-yl]pyridin-1-ium-1-yl]-3-[8-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanenitrile.
What is the SMILES notation for 3-[4-[2-hydroxy-1-(2-methyl-7-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-yl]pyridin-1-ium-1-yl]-3-[8-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanenitrile?
The canonical SMILES for 3-[4-[2-hydroxy-1-(2-methyl-7-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-yl]pyridin-1-ium-1-yl]-3-[8-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanenitrile is Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C(CC#N)[n+]2ccc(C(C)(O)Cn3c4c(c5ccc(C(C)C)cc53)CN(C)CC4)cc2)C1.
What is the InChIKey of 3-[4-[2-hydroxy-1-(2-methyl-7-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-yl]pyridin-1-ium-1-yl]-3-[8-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanenitrile?
The InChIKey is YPOWTBQYBIVNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N7O/c1-31(2)35-10-11-37-39-28-49(6)20-17-43(39)53(44(37)26-35)30-46(5,54)36-15-21-50(22-16-36)45(13-19-47)51-23-18-42-40(29-51)38-25-32(3)7-12-41(38)52(42)24-14-34-9-8-33(4)48-27-34/h7-12,15-16,21-22,25-27,31,45,54H,13-14,17-18,20,23-24,28-30H2,1-6H3/q+1.
What are the key properties of 3-[4-[2-hydroxy-1-(2-methyl-7-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-yl]pyridin-1-ium-1-yl]-3-[8-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanenitrile?
3-[4-[2-hydroxy-1-(2-methyl-7-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-yl]pyridin-1-ium-1-yl]-3-[8-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanenitrile has a molecular weight of 720.99 g/mol, XLogP of 7.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-hydroxy-1-(2-methyl-7-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-yl]pyridin-1-ium-1-yl]-3-[8-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanenitrile is sourced from PubChem (CID 90697732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).