(2S)-2-[[(3R,4R)-3-methoxy-4-(5-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile

C25H28N4O — CID 68507132

IUPAC(2S)-2-[[(3R,4R)-3-methoxy-4-(5-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCO[C@@H]1CN(C[C@H]2Cc3ccc(C#N)cc3C2)CC[C@H]1n1cnc2cc(C)ccc21
InChIInChI=1S/C25H28N4O/c1-17-3-6-23-22(9-17)27-16-29(23)24-7-8-28(15-25(24)30-2)14-19-11-20-5-4-18(13-26)10-21(20)12-19/h3-6,9-10,16,19,24-25H,7-8,11-12,14-15H2,1-2H3/t19-,24+,25+/m0/s1
InChIKeyMGUHWTJGWUTSGP-QTLGCAHFSA-N
MW400.53 g/mol
LogP3.89
Rot. Bonds4

About (2S)-2-[[(3R,4R)-3-methoxy-4-(5-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile

(2S)-2-[[(3R,4R)-3-methoxy-4-(5-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile (PubChem CID 68507132) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is (2S)-2-[[(3R,4R)-3-methoxy-4-(5-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile.

Molecular Properties

Compound Name(2S)-2-[[(3R,4R)-3-methoxy-4-(5-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
PubChem CID68507132
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name(2S)-2-[[(3R,4R)-3-methoxy-4-(5-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCO[C@@H]1CN(C[C@H]2Cc3ccc(C#N)cc3C2)CC[C@H]1n1cnc2cc(C)ccc21
InChIInChI=1S/C25H28N4O/c1-17-3-6-23-22(9-17)27-16-29(23)24-7-8-28(15-25(24)30-2)14-19-11-20-5-4-18(13-26)10-21(20)12-19/h3-6,9-10,16,19,24-25H,7-8,11-12,14-15H2,1-2H3/t19-,24+,25+/m0/s1
InChIKeyMGUHWTJGWUTSGP-QTLGCAHFSA-N
XLogP3.89
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
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
2-[1-[(3S,4R)-1-[[(2R)-5-fluoro-2,3-dihydro-1H-inden-2-yl]methyl]-3-methoxypiperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol
CID 68848207
(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
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
N-[(2R)-2-[[4-(2-ethyl-5-methylbenzimidazol-1-yl)-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]propanamide
CID 68884131
[4-(2,5-dimethylbenzimidazol-1-yl)-1-[[(2S)-5-(2-methylpropanoylamino)-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-3-yl] methanesulfonate
CID 140512456
N-[(2S)-2-[[(3R,4R)-4-(2,5-dimethylbenzimidazol-1-yl)-3-hydroxypiperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]cyclopropanecarboxamide
CID 71018106
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
tert-butyl N-[2-[[4-(2,5-dimethylbenzimidazol-1-yl)-3-(hydroxymethyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate
CID 68509056
N-[(2R)-2-[[(3R,4R)-4-[2-[2-fluoro-6-(2-hydroxypropan-2-yl)-3-methylphenyl]imidazol-1-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]propanamide
CID 68849781
2-[[(3R)-4-(2-ethyl-5-methylbenzimidazol-1-yl)-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-1-carboxamide
CID 173116998

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R,4R)-3-methoxy-4-(5-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile?
The IUPAC name of (2S)-2-[[(3R,4R)-3-methoxy-4-(5-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile (CID 68507132) is (2S)-2-[[(3R,4R)-3-methoxy-4-(5-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile.
What is the SMILES notation for (2S)-2-[[(3R,4R)-3-methoxy-4-(5-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile?
The canonical SMILES for (2S)-2-[[(3R,4R)-3-methoxy-4-(5-methylbenzimidazol-1-yl)piperidin-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]1n1cnc2cc(C)ccc21.
What is the InChIKey of (2S)-2-[[(3R,4R)-3-methoxy-4-(5-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile?
The InChIKey is MGUHWTJGWUTSGP-QTLGCAHFSA-N. The full InChI is InChI=1S/C25H28N4O/c1-17-3-6-23-22(9-17)27-16-29(23)24-7-8-28(15-25(24)30-2)14-19-11-20-5-4-18(13-26)10-21(20)12-19/h3-6,9-10,16,19,24-25H,7-8,11-12,14-15H2,1-2H3/t19-,24+,25+/m0/s1.
What are the key properties of (2S)-2-[[(3R,4R)-3-methoxy-4-(5-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile?
(2S)-2-[[(3R,4R)-3-methoxy-4-(5-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile has a molecular weight of 400.53 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R,4R)-3-methoxy-4-(5-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile is sourced from PubChem (CID 68507132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).