(2S)-2-[[(3S,4S)-4-[2-(2-hydroxypropyl)-5-methyl-1,3-dihydrobenzimidazol-2-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile

C28H36N4O2 — CID 69260987

IUPAC(2S)-2-[[(3S,4S)-4-[2-(2-hydroxypropyl)-5-methyl-1,3-dihydrobenzimidazol-2-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCO[C@@H]1CN(C[C@H]2Cc3ccc(C#N)cc3C2)CC[C@H]1C1(CC(C)O)Nc2ccc(C)cc2N1
InChIInChI=1S/C28H36N4O2/c1-18-4-7-25-26(10-18)31-28(30-25,14-19(2)33)24-8-9-32(17-27(24)34-3)16-21-12-22-6-5-20(15-29)11-23(22)13-21/h4-7,10-11,19,21,24,27,30-31,33H,8-9,12-14,16-17H2,1-3H3/t19?,21-,24+,27+,28?/m0/s1
InChIKeyVTIGEPXRMOITIF-MXKDDRGISA-N
MW460.62 g/mol
LogP3.92
Rot. Bonds6

About (2S)-2-[[(3S,4S)-4-[2-(2-hydroxypropyl)-5-methyl-1,3-dihydrobenzimidazol-2-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile

(2S)-2-[[(3S,4S)-4-[2-(2-hydroxypropyl)-5-methyl-1,3-dihydrobenzimidazol-2-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile (PubChem CID 69260987) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is (2S)-2-[[(3S,4S)-4-[2-(2-hydroxypropyl)-5-methyl-1,3-dihydrobenzimidazol-2-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile.

Molecular Properties

Compound Name(2S)-2-[[(3S,4S)-4-[2-(2-hydroxypropyl)-5-methyl-1,3-dihydrobenzimidazol-2-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
PubChem CID69260987
Molecular FormulaC28H36N4O2
Molecular Weight460.62 g/mol
Exact Mass460.28
IUPAC Name(2S)-2-[[(3S,4S)-4-[2-(2-hydroxypropyl)-5-methyl-1,3-dihydrobenzimidazol-2-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCO[C@@H]1CN(C[C@H]2Cc3ccc(C#N)cc3C2)CC[C@H]1C1(CC(C)O)Nc2ccc(C)cc2N1
InChIInChI=1S/C28H36N4O2/c1-18-4-7-25-26(10-18)31-28(30-25,14-19(2)33)24-8-9-32(17-27(24)34-3)16-21-12-22-6-5-20(15-29)11-23(22)13-21/h4-7,10-11,19,21,24,27,30-31,33H,8-9,12-14,16-17H2,1-3H3/t19?,21-,24+,27+,28?/m0/s1
InChIKeyVTIGEPXRMOITIF-MXKDDRGISA-N
XLogP3.92
TPSA80.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(3S,4S)-4-[2-(2-hydroxypropyl)-5-methyl-1,3-dihydrobenzimidazol-2-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile with MolForge

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Related Compounds

(2S)-2-[[(3R,4R)-4-[2-(1-hydroxypropyl)-5-methylbenzimidazol-1-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
CID 69259711
(2S)-2-[[(3R,4R)-3-methoxy-4-(5-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
CID 68507132
2-[[(5R,6S,8R)-6-hydroxy-8-methoxy-6-methyl-2-azabicyclo[3.2.1]octan-2-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
CID 68848815
(2S)-2-[[[4-(2,5-dimethyl-1,3-dihydrobenzimidazol-2-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
CID 68799348
1-[(3R,4R)-1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methyl-2-propan-2-ylbenzimidazole
CID 68849525
N-[2-[[(3R,4R)-4-(2-cyclopropyl-5-methylbenzimidazol-1-yl)-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-2-methylpropanamide
CID 68849648
4-[(1R)-1-hydroxyethyl]-3-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile
CID 102959955
4-(1-hydroxyethyl)-3-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile
CID 102960028
6-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 13488729
N-[2-[[(3R)-4-(2,5-dimethylbenzimidazol-1-yl)-3-(hydroxymethyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-2-methylpropanamide
CID 147335449
2-[4-[(1S)-2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]pyridine-4-carbonitrile
CID 45481079
2-[1-(3-methoxy-4-methylpiperidin-1-yl)ethyl]-5-methylphenol
CID 102969229

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,4S)-4-[2-(2-hydroxypropyl)-5-methyl-1,3-dihydrobenzimidazol-2-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile?
The IUPAC name of (2S)-2-[[(3S,4S)-4-[2-(2-hydroxypropyl)-5-methyl-1,3-dihydrobenzimidazol-2-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile (CID 69260987) is (2S)-2-[[(3S,4S)-4-[2-(2-hydroxypropyl)-5-methyl-1,3-dihydrobenzimidazol-2-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile.
What is the SMILES notation for (2S)-2-[[(3S,4S)-4-[2-(2-hydroxypropyl)-5-methyl-1,3-dihydrobenzimidazol-2-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile?
The canonical SMILES for (2S)-2-[[(3S,4S)-4-[2-(2-hydroxypropyl)-5-methyl-1,3-dihydrobenzimidazol-2-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile is CO[C@@H]1CN(C[C@H]2Cc3ccc(C#N)cc3C2)CC[C@H]1C1(CC(C)O)Nc2ccc(C)cc2N1.
What is the InChIKey of (2S)-2-[[(3S,4S)-4-[2-(2-hydroxypropyl)-5-methyl-1,3-dihydrobenzimidazol-2-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile?
The InChIKey is VTIGEPXRMOITIF-MXKDDRGISA-N. The full InChI is InChI=1S/C28H36N4O2/c1-18-4-7-25-26(10-18)31-28(30-25,14-19(2)33)24-8-9-32(17-27(24)34-3)16-21-12-22-6-5-20(15-29)11-23(22)13-21/h4-7,10-11,19,21,24,27,30-31,33H,8-9,12-14,16-17H2,1-3H3/t19?,21-,24+,27+,28?/m0/s1.
What are the key properties of (2S)-2-[[(3S,4S)-4-[2-(2-hydroxypropyl)-5-methyl-1,3-dihydrobenzimidazol-2-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile?
(2S)-2-[[(3S,4S)-4-[2-(2-hydroxypropyl)-5-methyl-1,3-dihydrobenzimidazol-2-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile has a molecular weight of 460.62 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,4S)-4-[2-(2-hydroxypropyl)-5-methyl-1,3-dihydrobenzimidazol-2-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile is sourced from PubChem (CID 69260987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).