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

C36H36ClN4O4+ — CID 123209002

IUPAC2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-cyanophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid
SMILESN#Cc1cccc([N+]2(C(=O)c3ccc4c(c3)C(N(C(=O)c3ccccc3Cl)C3CC3)CC4)CCC3(CCN(C(=O)O)CC3)C2)c1
InChIInChI=1S/C36H35ClN4O4/c37-31-7-2-1-6-29(31)33(42)40(27-11-12-27)32-13-10-25-8-9-26(21-30(25)32)34(43)41(28-5-3-4-24(20-28)22-38)19-16-36(23-41)14-17-39(18-15-36)35(44)45/h1-9,20-21,27,32H,10-19,23H2/p+1
InChIKeyPJKARJIVJNEDDS-UHFFFAOYSA-O
MW624.16 g/mol
LogP6.82
Rot. Bonds5

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

2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-cyanophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid (PubChem CID 123209002) has the molecular formula C36H36ClN4O4+ and a molecular weight of 624.16 g/mol. Its IUPAC name is 2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-cyanophenyl)-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-cyanophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid
PubChem CID123209002
Molecular FormulaC36H36ClN4O4+
Molecular Weight624.16 g/mol
Exact Mass623.24
IUPAC Name2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-cyanophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid
SMILESN#Cc1cccc([N+]2(C(=O)c3ccc4c(c3)C(N(C(=O)c3ccccc3Cl)C3CC3)CC4)CCC3(CCN(C(=O)O)CC3)C2)c1
InChIInChI=1S/C36H35ClN4O4/c37-31-7-2-1-6-29(31)33(42)40(27-11-12-27)32-13-10-25-8-9-26(21-30(25)32)34(43)41(28-5-3-4-24(20-28)22-38)19-16-36(23-41)14-17-39(18-15-36)35(44)45/h1-9,20-21,27,32H,10-19,23H2/p+1
InChIKeyPJKARJIVJNEDDS-UHFFFAOYSA-O
XLogP6.82
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.16
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-cyanophenyl)-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-cyanophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid (CID 123209002) is 2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-cyanophenyl)-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-cyanophenyl)-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-cyanophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid is N#Cc1cccc([N+]2(C(=O)c3ccc4c(c3)C(N(C(=O)c3ccccc3Cl)C3CC3)CC4)CCC3(CCN(C(=O)O)CC3)C2)c1.
What is the InChIKey of 2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-cyanophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is PJKARJIVJNEDDS-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H35ClN4O4/c37-31-7-2-1-6-29(31)33(42)40(27-11-12-27)32-13-10-25-8-9-26(21-30(25)32)34(43)41(28-5-3-4-24(20-28)22-38)19-16-36(23-41)14-17-39(18-15-36)35(44)45/h1-9,20-21,27,32H,10-19,23H2/p+1.
What are the key properties of 2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-cyanophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid?
2-[3-[(2-chlorobenzoyl)-cyclopropylamino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-cyanophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 624.16 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-cyanophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 123209002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).