3-[(1S,3'R)-3'-methylspiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-yl]-1-phenylcyclopentane-1-carbonitrile

C26H30N2 — CID 71022678

IUPAC3-[(1S,3'R)-3'-methylspiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-yl]-1-phenylcyclopentane-1-carbonitrile
SMILESC[C@H]1CN(C2CCC(C#N)(c3ccccc3)C2)CC[C@@]12C=CC1C=CC=CC12
InChIInChI=1S/C26H30N2/c1-20-18-28(16-15-26(20)14-11-21-7-5-6-10-24(21)26)23-12-13-25(17-23,19-27)22-8-3-2-4-9-22/h2-11,14,20-21,23-24H,12-13,15-18H2,1H3/t20-,21?,23?,24?,25?,26-/m0/s1
InChIKeyPBNJTIIPRGAODA-ZXBYJGQXSA-N
MW370.54 g/mol
LogP5.26
Rot. Bonds2

About 3-[(1S,3'R)-3'-methylspiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-yl]-1-phenylcyclopentane-1-carbonitrile

3-[(1S,3'R)-3'-methylspiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-yl]-1-phenylcyclopentane-1-carbonitrile (PubChem CID 71022678) has the molecular formula C26H30N2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 3-[(1S,3'R)-3'-methylspiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-yl]-1-phenylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-[(1S,3'R)-3'-methylspiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-yl]-1-phenylcyclopentane-1-carbonitrile
PubChem CID71022678
Molecular FormulaC26H30N2
Molecular Weight370.54 g/mol
Exact Mass370.24
IUPAC Name3-[(1S,3'R)-3'-methylspiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-yl]-1-phenylcyclopentane-1-carbonitrile
SMILESC[C@H]1CN(C2CCC(C#N)(c3ccccc3)C2)CC[C@@]12C=CC1C=CC=CC12
InChIInChI=1S/C26H30N2/c1-20-18-28(16-15-26(20)14-11-21-7-5-6-10-24(21)26)23-12-13-25(17-23,19-27)22-8-3-2-4-9-22/h2-11,14,20-21,23-24H,12-13,15-18H2,1H3/t20-,21?,23?,24?,25?,26-/m0/s1
InChIKeyPBNJTIIPRGAODA-ZXBYJGQXSA-N
XLogP5.26
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.54
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[1-cyano-3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoic acid
CID 59487192
4-(4-cyano-4-phenylcyclohexyl)-2-methyl-1,4-diazepane-1-carboxylic acid
CID 166721066
4-[3-(2-bromopropan-2-yl)pyrrolidin-1-yl]-1-phenylcyclohexane-1-carbonitrile
CID 20668538
4-phenyl-1-piperidin-4-ylpiperidine-4-carbonitrile
CID 22993489
4-[3-(aminomethyl)azetidin-1-yl]-1-phenylcyclohexane-1-carbonitrile;ethane
CID 91257528
CID 59487126
CID 59487126
(4aR,8aR)-1-methyl-6-phenyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-6-carbonitrile
CID 154107703
1-(ethylamino)-3-(3-phenylpyrrolidin-1-yl)cyclopentane-1-carbonitrile
CID 79639357
tert-butyl 4-(4-cyano-4-phenylcyclohexyl)-1,4-diazepane-1-carboxylate
CID 134432038
ethyl N-[(3R)-1-(4-cyano-4-phenylcyclohexyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 134431831
3-[(3,4-dimethylcyclohexyl)amino]-1-phenylcyclobutane-1-carbonitrile
CID 64904860
1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-4-phenylpiperidine-4-carbonitrile
CID 72893361

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3'R)-3'-methylspiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-yl]-1-phenylcyclopentane-1-carbonitrile?
The IUPAC name of 3-[(1S,3'R)-3'-methylspiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-yl]-1-phenylcyclopentane-1-carbonitrile (CID 71022678) is 3-[(1S,3'R)-3'-methylspiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-yl]-1-phenylcyclopentane-1-carbonitrile.
What is the SMILES notation for 3-[(1S,3'R)-3'-methylspiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-yl]-1-phenylcyclopentane-1-carbonitrile?
The canonical SMILES for 3-[(1S,3'R)-3'-methylspiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-yl]-1-phenylcyclopentane-1-carbonitrile is C[C@H]1CN(C2CCC(C#N)(c3ccccc3)C2)CC[C@@]12C=CC1C=CC=CC12.
What is the InChIKey of 3-[(1S,3'R)-3'-methylspiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-yl]-1-phenylcyclopentane-1-carbonitrile?
The InChIKey is PBNJTIIPRGAODA-ZXBYJGQXSA-N. The full InChI is InChI=1S/C26H30N2/c1-20-18-28(16-15-26(20)14-11-21-7-5-6-10-24(21)26)23-12-13-25(17-23,19-27)22-8-3-2-4-9-22/h2-11,14,20-21,23-24H,12-13,15-18H2,1H3/t20-,21?,23?,24?,25?,26-/m0/s1.
What are the key properties of 3-[(1S,3'R)-3'-methylspiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-yl]-1-phenylcyclopentane-1-carbonitrile?
3-[(1S,3'R)-3'-methylspiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-yl]-1-phenylcyclopentane-1-carbonitrile has a molecular weight of 370.54 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3'R)-3'-methylspiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-yl]-1-phenylcyclopentane-1-carbonitrile is sourced from PubChem (CID 71022678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).