2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3,5-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid

C35H35ClF2N3O4+ — CID 123835464

IUPAC2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3,5-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CC[N+](C(=O)c1ccc3c(c1)C(N(C(=O)c1ccccc1Cl)C1CC1)CC3)(c1cc(F)cc(F)c1)C2
InChIInChI=1S/C35H34ClF2N3O4/c36-30-4-2-1-3-28(30)32(42)40(26-8-9-26)31-10-7-22-5-6-23(17-29(22)31)33(43)41(27-19-24(37)18-25(38)20-27)16-13-35(21-41)11-14-39(15-12-35)34(44)45/h1-6,17-20,26,31H,7-16,21H2/p+1
InChIKeyCRQWKVZSGMGBNU-UHFFFAOYSA-O
MW635.13 g/mol
LogP7.22
Rot. Bonds5

About 2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3,5-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid

2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3,5-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid (PubChem CID 123835464) has the molecular formula C35H35ClF2N3O4+ and a molecular weight of 635.13 g/mol. Its IUPAC name is 2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3,5-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3,5-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid
PubChem CID123835464
Molecular FormulaC35H35ClF2N3O4+
Molecular Weight635.13 g/mol
Exact Mass634.23
IUPAC Name2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3,5-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CC[N+](C(=O)c1ccc3c(c1)C(N(C(=O)c1ccccc1Cl)C1CC1)CC3)(c1cc(F)cc(F)c1)C2
InChIInChI=1S/C35H34ClF2N3O4/c36-30-4-2-1-3-28(30)32(42)40(26-8-9-26)31-10-7-22-5-6-23(17-29(22)31)33(43)41(27-19-24(37)18-25(38)20-27)16-13-35(21-41)11-14-39(15-12-35)34(44)45/h1-6,17-20,26,31H,7-16,21H2/p+1
InChIKeyCRQWKVZSGMGBNU-UHFFFAOYSA-O
XLogP7.22
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.13
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3,5-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic 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-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3,5-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3,5-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid (CID 123835464) is 2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3,5-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3,5-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3,5-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid is O=C(O)N1CCC2(CC1)CC[N+](C(=O)c1ccc3c(c1)C(N(C(=O)c1ccccc1Cl)C1CC1)CC3)(c1cc(F)cc(F)c1)C2.
What is the InChIKey of 2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3,5-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is CRQWKVZSGMGBNU-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H34ClF2N3O4/c36-30-4-2-1-3-28(30)32(42)40(26-8-9-26)31-10-7-22-5-6-23(17-29(22)31)33(43)41(27-19-24(37)18-25(38)20-27)16-13-35(21-41)11-14-39(15-12-35)34(44)45/h1-6,17-20,26,31H,7-16,21H2/p+1.
What are the key properties of 2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3,5-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid?
2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3,5-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 635.13 g/mol, XLogP of 7.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3,5-difluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 123835464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).