2-[4-[4-[2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperidin-1-yl]acetic acid

C30H35ClN4O3 — CID 174240882

IUPAC2-[4-[4-[2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperidin-1-yl]acetic acid
SMILESCC1CC2(CCN(c3ccc(C(=O)C4CCN(CC(=O)O)CC4)cc3)CC2)CN1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C30H35ClN4O3/c1-21-17-30(20-35(21)26-7-4-24(18-32)27(31)16-26)10-14-34(15-11-30)25-5-2-22(3-6-25)29(38)23-8-12-33(13-9-23)19-28(36)37/h2-7,16,21,23H,8-15,17,19-20H2,1H3,(H,36,37)
InChIKeyNFRUAVAYQQWOAC-UHFFFAOYSA-N
MW535.09 g/mol
LogP5.08
Rot. Bonds6

About 2-[4-[4-[2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperidin-1-yl]acetic acid

2-[4-[4-[2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperidin-1-yl]acetic acid (PubChem CID 174240882) has the molecular formula C30H35ClN4O3 and a molecular weight of 535.09 g/mol. Its IUPAC name is 2-[4-[4-[2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperidin-1-yl]acetic acid
PubChem CID174240882
Molecular FormulaC30H35ClN4O3
Molecular Weight535.09 g/mol
Exact Mass534.24
IUPAC Name2-[4-[4-[2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperidin-1-yl]acetic acid
SMILESCC1CC2(CCN(c3ccc(C(=O)C4CCN(CC(=O)O)CC4)cc3)CC2)CN1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C30H35ClN4O3/c1-21-17-30(20-35(21)26-7-4-24(18-32)27(31)16-26)10-14-34(15-11-30)25-5-2-22(3-6-25)29(38)23-8-12-33(13-9-23)19-28(36)37/h2-7,16,21,23H,8-15,17,19-20H2,1H3,(H,36,37)
InChIKeyNFRUAVAYQQWOAC-UHFFFAOYSA-N
XLogP5.08
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.09
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-[2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperidin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-[2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperidin-1-yl]acetic acid (CID 174240882) is 2-[4-[4-[2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperidin-1-yl]acetic acid is CC1CC2(CCN(c3ccc(C(=O)C4CCN(CC(=O)O)CC4)cc3)CC2)CN1c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-[4-[4-[2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperidin-1-yl]acetic acid?
The InChIKey is NFRUAVAYQQWOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O3/c1-21-17-30(20-35(21)26-7-4-24(18-32)27(31)16-26)10-14-34(15-11-30)25-5-2-22(3-6-25)29(38)23-8-12-33(13-9-23)19-28(36)37/h2-7,16,21,23H,8-15,17,19-20H2,1H3,(H,36,37).
What are the key properties of 2-[4-[4-[2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperidin-1-yl]acetic acid?
2-[4-[4-[2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperidin-1-yl]acetic acid has a molecular weight of 535.09 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 174240882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).