(2S)-2-[[[4-[2-(2-hydroxypropan-2-yl)-5-methylbenzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile

C28H34N4O — CID 24952419

IUPAC(2S)-2-[[[4-[2-(2-hydroxypropan-2-yl)-5-methylbenzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCc1ccc2c(c1)nc(C(C)(C)O)n2C1CCC(NC[C@H]2Cc3ccc(C#N)cc3C2)CC1
InChIInChI=1S/C28H34N4O/c1-18-4-11-26-25(12-18)31-27(28(2,3)33)32(26)24-9-7-23(8-10-24)30-17-20-14-21-6-5-19(16-29)13-22(21)15-20/h4-6,11-13,20,23-24,30,33H,7-10,14-15,17H2,1-3H3/t20-,23?,24?/m0/s1
InChIKeyNULASFHNVGCWGL-XOYNAWAESA-N
MW442.61 g/mol
LogP4.93
Rot. Bonds5

About (2S)-2-[[[4-[2-(2-hydroxypropan-2-yl)-5-methylbenzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile

(2S)-2-[[[4-[2-(2-hydroxypropan-2-yl)-5-methylbenzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile (PubChem CID 24952419) has the molecular formula C28H34N4O and a molecular weight of 442.61 g/mol. Its IUPAC name is (2S)-2-[[[4-[2-(2-hydroxypropan-2-yl)-5-methylbenzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile.

Molecular Properties

Compound Name(2S)-2-[[[4-[2-(2-hydroxypropan-2-yl)-5-methylbenzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
PubChem CID24952419
Molecular FormulaC28H34N4O
Molecular Weight442.61 g/mol
Exact Mass442.27
IUPAC Name(2S)-2-[[[4-[2-(2-hydroxypropan-2-yl)-5-methylbenzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCc1ccc2c(c1)nc(C(C)(C)O)n2C1CCC(NC[C@H]2Cc3ccc(C#N)cc3C2)CC1
InChIInChI=1S/C28H34N4O/c1-18-4-11-26-25(12-18)31-27(28(2,3)33)32(26)24-9-7-23(8-10-24)30-17-20-14-21-6-5-19(16-29)13-22(21)15-20/h4-6,11-13,20,23-24,30,33H,7-10,14-15,17H2,1-3H3/t20-,23?,24?/m0/s1
InChIKeyNULASFHNVGCWGL-XOYNAWAESA-N
XLogP4.93
TPSA73.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[[4-[2-(2-hydroxypropan-2-yl)-5-methylbenzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile with MolForge

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Related Compounds

(2S)-2-[[(3R,4R)-4-[6-fluoro-2-(2-hydroxypropan-2-yl)-5-methylbenzimidazol-1-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
CID 44455336
cis-(S)-2-({4-[5-Chloro-2-(1-hydroxy-1-methyl-ethyl)-benzoimidazol-1-yl]-cyclohexylamino}-methyl)-indan-5-carbonitrile
CID 24808474
cis-2-(5-Chloro-1-{4-[(indan-2-ylmethyl)-amino]-cyclohexyl}-1H-benzoimidazol-2-yl)-propan-2-ol
CID 24952056
cis-(S)-2-{[4-(2,5-Dimethyl-benzoimidazol-1-yl)-cyclohexylamino]-methyl}-indan-5-carbonitrile
CID 24952418
cis-(S)-2-{[4-(5-Fluoro-2-methyl-benzoimidazol-1-yl)-cyclohexylamino]-methyl}-indan-5-carbonitrile
CID 24952765
(2S)-2-[[(3R,4R)-4-[2-(2-hydroxypropan-2-yl)-5-methylbenzimidazol-1-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
CID 25110804
cis-2-(1-{4-[(5-fluoro-indan-2-ylmethyl)-amino]-cyclohexyl}-5-methyl-1H-benzoimidazol-2-yl)-propan-2-ol
CID 59135474
(2R)-2-[[[4-[5-chloro-2-(2-hydroxypropan-2-yl)benzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
CID 59135482
cis-[4-(2,5-Dimethyl-benzoimidazol-1-yl)-cyclohexyl]-(5-trifluoromethyl-indan-2-ylmethyl)-amine
CID 59135485
cis-2-(5-Chloro-1-{4-[(5-trifluoromethyl-indan-2-ylmethyl)-amino]-cyclohexyl}-1H-benzoimidazol-2-yl)-propan-2-ol
CID 59135486
cis-[4-(2,5-Dimethyl-benzoimidazol-1-yl)-cyclohexyl]-indan-2-ylmethyl-amine
CID 59135490
cis-1-{4-[(5-Chloro-indan-2-ylmethyl)-amino]-cyclohexyl}-2-methyl-1H-benzoimidazole-5-carbonitrile
CID 59135492

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[4-[2-(2-hydroxypropan-2-yl)-5-methylbenzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile?
The IUPAC name of (2S)-2-[[[4-[2-(2-hydroxypropan-2-yl)-5-methylbenzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile (CID 24952419) is (2S)-2-[[[4-[2-(2-hydroxypropan-2-yl)-5-methylbenzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile.
What is the SMILES notation for (2S)-2-[[[4-[2-(2-hydroxypropan-2-yl)-5-methylbenzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile?
The canonical SMILES for (2S)-2-[[[4-[2-(2-hydroxypropan-2-yl)-5-methylbenzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile is Cc1ccc2c(c1)nc(C(C)(C)O)n2C1CCC(NC[C@H]2Cc3ccc(C#N)cc3C2)CC1.
What is the InChIKey of (2S)-2-[[[4-[2-(2-hydroxypropan-2-yl)-5-methylbenzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile?
The InChIKey is NULASFHNVGCWGL-XOYNAWAESA-N. The full InChI is InChI=1S/C28H34N4O/c1-18-4-11-26-25(12-18)31-27(28(2,3)33)32(26)24-9-7-23(8-10-24)30-17-20-14-21-6-5-19(16-29)13-22(21)15-20/h4-6,11-13,20,23-24,30,33H,7-10,14-15,17H2,1-3H3/t20-,23?,24?/m0/s1.
What are the key properties of (2S)-2-[[[4-[2-(2-hydroxypropan-2-yl)-5-methylbenzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile?
(2S)-2-[[[4-[2-(2-hydroxypropan-2-yl)-5-methylbenzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile has a molecular weight of 442.61 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[4-[2-(2-hydroxypropan-2-yl)-5-methylbenzimidazol-1-yl]cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile is sourced from PubChem (CID 24952419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).