4-[(1S,3S)-2-benzyl-3-(cyanomethyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3-methoxybutanenitrile

C26H28N4O — CID 10501841

IUPAC4-[(1S,3S)-2-benzyl-3-(cyanomethyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3-methoxybutanenitrile
SMILESCOC(CC#N)C[C@H]1c2c(c3ccccc3n2C)C[C@@H](CC#N)N1Cc1ccccc1
InChIInChI=1S/C26H28N4O/c1-29-24-11-7-6-10-22(24)23-16-20(12-14-27)30(18-19-8-4-3-5-9-19)25(26(23)29)17-21(31-2)13-15-28/h3-11,20-21,25H,12-13,16-18H2,1-2H3/t20-,21?,25+/m1/s1
InChIKeyJQEHJYLIVLFCAE-JQACKWFESA-N
MW412.54 g/mol
LogP4.88
Rot. Bonds7

About 4-[(1S,3S)-2-benzyl-3-(cyanomethyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3-methoxybutanenitrile

4-[(1S,3S)-2-benzyl-3-(cyanomethyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3-methoxybutanenitrile (PubChem CID 10501841) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is 4-[(1S,3S)-2-benzyl-3-(cyanomethyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3-methoxybutanenitrile.

Molecular Properties

Compound Name4-[(1S,3S)-2-benzyl-3-(cyanomethyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3-methoxybutanenitrile
PubChem CID10501841
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name4-[(1S,3S)-2-benzyl-3-(cyanomethyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3-methoxybutanenitrile
SMILESCOC(CC#N)C[C@H]1c2c(c3ccccc3n2C)C[C@@H](CC#N)N1Cc1ccccc1
InChIInChI=1S/C26H28N4O/c1-29-24-11-7-6-10-22(24)23-16-20(12-14-27)30(18-19-8-4-3-5-9-19)25(26(23)29)17-21(31-2)13-15-28/h3-11,20-21,25H,12-13,16-18H2,1-2H3/t20-,21?,25+/m1/s1
InChIKeyJQEHJYLIVLFCAE-JQACKWFESA-N
XLogP4.88
TPSA64.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(1S,3S)-2-benzyl-3-(cyanomethyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3-methoxybutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(13E)-16-benzyl-13-(methoxymethylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene
CID 3004164
(1R)-1-[(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaen-13-yl]but-3-en-1-ol
CID 10407701
(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaene-13-carbaldehyde
CID 10831172
2-[1-benzyl-6-(cyanomethyl)piperidin-2-yl]acetonitrile
CID 11118591
(14E)-16-benzyl-14-(1-bromopropylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-one
CID 3004116
(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaene-13-carboxamide
CID 10737057
(1R,12R,13R,14R)-16-benzyl-14-[(E)-hept-4-en-3-yl]-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carbaldehyde
CID 10813019
(1S,12S)-13-[benzenesulfinyl(chloro)methyl]-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-ol
CID 10413814
2-[(2R)-1-benzylpyrrolidin-2-yl]acetonitrile
CID 124565775
tert-butyl N-[[(1S,12S,13R,14R)-16-benzyl-14-hydroxy-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-yl]methyl]carbamate
CID 100942164
(1S,12S,13R,17S,18R)-20-benzyl-17-ethyl-3-methyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-16-ol
CID 11796190
(1,9-dimethyl-1,2,3,4-tetrahydrocarbazol-3-yl)methanol
CID 142650325

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3S)-2-benzyl-3-(cyanomethyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3-methoxybutanenitrile?
The IUPAC name of 4-[(1S,3S)-2-benzyl-3-(cyanomethyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3-methoxybutanenitrile (CID 10501841) is 4-[(1S,3S)-2-benzyl-3-(cyanomethyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3-methoxybutanenitrile.
What is the SMILES notation for 4-[(1S,3S)-2-benzyl-3-(cyanomethyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3-methoxybutanenitrile?
The canonical SMILES for 4-[(1S,3S)-2-benzyl-3-(cyanomethyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3-methoxybutanenitrile is COC(CC#N)C[C@H]1c2c(c3ccccc3n2C)C[C@@H](CC#N)N1Cc1ccccc1.
What is the InChIKey of 4-[(1S,3S)-2-benzyl-3-(cyanomethyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3-methoxybutanenitrile?
The InChIKey is JQEHJYLIVLFCAE-JQACKWFESA-N. The full InChI is InChI=1S/C26H28N4O/c1-29-24-11-7-6-10-22(24)23-16-20(12-14-27)30(18-19-8-4-3-5-9-19)25(26(23)29)17-21(31-2)13-15-28/h3-11,20-21,25H,12-13,16-18H2,1-2H3/t20-,21?,25+/m1/s1.
What are the key properties of 4-[(1S,3S)-2-benzyl-3-(cyanomethyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3-methoxybutanenitrile?
4-[(1S,3S)-2-benzyl-3-(cyanomethyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3-methoxybutanenitrile has a molecular weight of 412.54 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3S)-2-benzyl-3-(cyanomethyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3-methoxybutanenitrile is sourced from PubChem (CID 10501841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).