4-[1-cyano-3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoic acid

C27H28N2O2 — CID 59487192

IUPAC4-[1-cyano-3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoic acid
SMILESC[C@H]1CN(C2CCC(C#N)(c3ccc(C(=O)O)cc3)C2)CCC12C=Cc1ccccc12
InChIInChI=1S/C27H28N2O2/c1-19-17-29(15-14-27(19)13-10-20-4-2-3-5-24(20)27)23-11-12-26(16-23,18-28)22-8-6-21(7-9-22)25(30)31/h2-10,13,19,23H,11-12,14-17H2,1H3,(H,30,31)/t19-,23?,26?,27?/m0/s1
InChIKeyCNQZIUPJVWJNNM-JPKDIFKKSA-N
MW412.53 g/mol
LogP5.01
Rot. Bonds3

About 4-[1-cyano-3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoic acid

4-[1-cyano-3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoic acid (PubChem CID 59487192) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 4-[1-cyano-3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoic acid.

Molecular Properties

Compound Name4-[1-cyano-3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoic acid
PubChem CID59487192
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name4-[1-cyano-3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoic acid
SMILESC[C@H]1CN(C2CCC(C#N)(c3ccc(C(=O)O)cc3)C2)CCC12C=Cc1ccccc12
InChIInChI=1S/C27H28N2O2/c1-19-17-29(15-14-27(19)13-10-20-4-2-3-5-24(20)27)23-11-12-26(16-23,18-28)22-8-6-21(7-9-22)25(30)31/h2-10,13,19,23H,11-12,14-17H2,1H3,(H,30,31)/t19-,23?,26?,27?/m0/s1
InChIKeyCNQZIUPJVWJNNM-JPKDIFKKSA-N
XLogP5.01
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-cyano-3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoic acid?
The IUPAC name of 4-[1-cyano-3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoic acid (CID 59487192) is 4-[1-cyano-3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoic acid.
What is the SMILES notation for 4-[1-cyano-3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoic acid?
The canonical SMILES for 4-[1-cyano-3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoic acid is C[C@H]1CN(C2CCC(C#N)(c3ccc(C(=O)O)cc3)C2)CCC12C=Cc1ccccc12.
What is the InChIKey of 4-[1-cyano-3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoic acid?
The InChIKey is CNQZIUPJVWJNNM-JPKDIFKKSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-19-17-29(15-14-27(19)13-10-20-4-2-3-5-24(20)27)23-11-12-26(16-23,18-28)22-8-6-21(7-9-22)25(30)31/h2-10,13,19,23H,11-12,14-17H2,1H3,(H,30,31)/t19-,23?,26?,27?/m0/s1.
What are the key properties of 4-[1-cyano-3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoic acid?
4-[1-cyano-3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoic acid has a molecular weight of 412.53 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyano-3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoic acid is sourced from PubChem (CID 59487192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).