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

C28H34N4O2 — CID 69259711

IUPAC(2S)-2-[[(3R,4R)-4-[2-(1-hydroxypropyl)-5-methylbenzimidazol-1-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCCC(O)c1nc2cc(C)ccc2n1[C@@H]1CCN(C[C@H]2Cc3ccc(C#N)cc3C2)C[C@H]1OC
InChIInChI=1S/C28H34N4O2/c1-4-26(33)28-30-23-11-18(2)5-8-24(23)32(28)25-9-10-31(17-27(25)34-3)16-20-13-21-7-6-19(15-29)12-22(21)14-20/h5-8,11-12,20,25-27,33H,4,9-10,13-14,16-17H2,1-3H3/t20-,25+,26?,27+/m0/s1
InChIKeyZLCOYCFIZBBYFJ-SQCWFFCMSA-N
MW458.61 g/mol
LogP4.34
Rot. Bonds6

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

(2S)-2-[[(3R,4R)-4-[2-(1-hydroxypropyl)-5-methylbenzimidazol-1-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile (PubChem CID 69259711) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is (2S)-2-[[(3R,4R)-4-[2-(1-hydroxypropyl)-5-methylbenzimidazol-1-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile.

Molecular Properties

Compound Name(2S)-2-[[(3R,4R)-4-[2-(1-hydroxypropyl)-5-methylbenzimidazol-1-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
PubChem CID69259711
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name(2S)-2-[[(3R,4R)-4-[2-(1-hydroxypropyl)-5-methylbenzimidazol-1-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCCC(O)c1nc2cc(C)ccc2n1[C@@H]1CCN(C[C@H]2Cc3ccc(C#N)cc3C2)C[C@H]1OC
InChIInChI=1S/C28H34N4O2/c1-4-26(33)28-30-23-11-18(2)5-8-24(23)32(28)25-9-10-31(17-27(25)34-3)16-20-13-21-7-6-19(15-29)12-22(21)14-20/h5-8,11-12,20,25-27,33H,4,9-10,13-14,16-17H2,1-3H3/t20-,25+,26?,27+/m0/s1
InChIKeyZLCOYCFIZBBYFJ-SQCWFFCMSA-N
XLogP4.34
TPSA74.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(3R,4R)-3-methoxy-4-(5-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
CID 68507132
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-[(2R)-2-[[(3S,4R)-3-methoxy-4-(5-methyl-2-propan-2-ylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]propanamide
CID 58852265
2-[1-[(3R,4R)-1-[[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]methyl]-3-methoxypiperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol
CID 68848039
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
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
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
(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
[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
2-[[(3R)-4-(2-ethyl-5-methylbenzimidazol-1-yl)-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-1-carboxamide
CID 173116998
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
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R,4R)-4-[2-(1-hydroxypropyl)-5-methylbenzimidazol-1-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile?
The IUPAC name of (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) is (2S)-2-[[(3R,4R)-4-[2-(1-hydroxypropyl)-5-methylbenzimidazol-1-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile.
What is the SMILES notation for (2S)-2-[[(3R,4R)-4-[2-(1-hydroxypropyl)-5-methylbenzimidazol-1-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile?
The canonical SMILES for (2S)-2-[[(3R,4R)-4-[2-(1-hydroxypropyl)-5-methylbenzimidazol-1-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile is CCC(O)c1nc2cc(C)ccc2n1[C@@H]1CCN(C[C@H]2Cc3ccc(C#N)cc3C2)C[C@H]1OC.
What is the InChIKey of (2S)-2-[[(3R,4R)-4-[2-(1-hydroxypropyl)-5-methylbenzimidazol-1-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile?
The InChIKey is ZLCOYCFIZBBYFJ-SQCWFFCMSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-4-26(33)28-30-23-11-18(2)5-8-24(23)32(28)25-9-10-31(17-27(25)34-3)16-20-13-21-7-6-19(15-29)12-22(21)14-20/h5-8,11-12,20,25-27,33H,4,9-10,13-14,16-17H2,1-3H3/t20-,25+,26?,27+/m0/s1.
What are the key properties of (2S)-2-[[(3R,4R)-4-[2-(1-hydroxypropyl)-5-methylbenzimidazol-1-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile?
(2S)-2-[[(3R,4R)-4-[2-(1-hydroxypropyl)-5-methylbenzimidazol-1-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile has a molecular weight of 458.61 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R,4R)-4-[2-(1-hydroxypropyl)-5-methylbenzimidazol-1-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile is sourced from PubChem (CID 69259711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).