2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-chloro-4-fluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid

C35H35Cl2FN3O4+ — CID 123305629

IUPAC2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-chloro-4-fluorophenyl)-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)(c1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C35H34Cl2FN3O4/c36-28-4-2-1-3-26(28)32(42)40(24-8-9-24)31-12-7-22-5-6-23(19-27(22)31)33(43)41(25-10-11-30(38)29(37)20-25)18-15-35(21-41)13-16-39(17-14-35)34(44)45/h1-6,10-11,19-20,24,31H,7-9,12-18,21H2/p+1
InChIKeyUJZCVVHXULAFDL-UHFFFAOYSA-O
MW651.59 g/mol
LogP7.74
Rot. Bonds5

About 2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-chloro-4-fluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid

2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-chloro-4-fluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid (PubChem CID 123305629) has the molecular formula C35H35Cl2FN3O4+ and a molecular weight of 651.59 g/mol. Its IUPAC name is 2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid
PubChem CID123305629
Molecular FormulaC35H35Cl2FN3O4+
Molecular Weight651.59 g/mol
Exact Mass650.20
IUPAC Name2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-chloro-4-fluorophenyl)-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)(c1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C35H34Cl2FN3O4/c36-28-4-2-1-3-26(28)32(42)40(24-8-9-24)31-12-7-22-5-6-23(19-27(22)31)33(43)41(25-10-11-30(38)29(37)20-25)18-15-35(21-41)13-16-39(17-14-35)34(44)45/h1-6,10-11,19-20,24,31H,7-9,12-18,21H2/p+1
InChIKeyUJZCVVHXULAFDL-UHFFFAOYSA-O
XLogP7.74
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.59
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid (CID 123305629) is 2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-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)(c1ccc(F)c(Cl)c1)C2.
What is the InChIKey of 2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-chloro-4-fluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is UJZCVVHXULAFDL-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H34Cl2FN3O4/c36-28-4-2-1-3-26(28)32(42)40(24-8-9-24)31-12-7-22-5-6-23(19-27(22)31)33(43)41(25-10-11-30(38)29(37)20-25)18-15-35(21-41)13-16-39(17-14-35)34(44)45/h1-6,10-11,19-20,24,31H,7-9,12-18,21H2/p+1.
What are the key properties of 2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-chloro-4-fluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid?
2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-chloro-4-fluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 651.59 g/mol, XLogP of 7.74, 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-chloro-4-fluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 123305629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).