N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;formic acid

C29H38ClN3O3 — CID 155697191

IUPACN-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;formic acid
SMILESCC1CC2CC(C)CC(c3ccc(Nc4ccc(NC(=O)N5CCCC5)cc4)c(Cl)c3)(C1)C2.O=CO
InChIInChI=1S/C28H36ClN3O.CH2O2/c1-19-13-21-14-20(2)17-28(16-19,18-21)22-5-10-26(25(29)15-22)30-23-6-8-24(9-7-23)31-27(33)32-11-3-4-12-32;2-1-3/h5-10,15,19-21,30H,3-4,11-14,16-18H2,1-2H3,(H,31,33);1H,(H,2,3)
InChIKeyNFGRCSHBOXTFES-UHFFFAOYSA-N
MW512.09 g/mol
LogP7.52
Rot. Bonds4

About N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;formic acid

N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;formic acid (PubChem CID 155697191) has the molecular formula C29H38ClN3O3 and a molecular weight of 512.09 g/mol. Its IUPAC name is N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;formic acid.

Molecular Properties

Compound NameN-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;formic acid
PubChem CID155697191
Molecular FormulaC29H38ClN3O3
Molecular Weight512.09 g/mol
Exact Mass511.26
IUPAC NameN-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;formic acid
SMILESCC1CC2CC(C)CC(c3ccc(Nc4ccc(NC(=O)N5CCCC5)cc4)c(Cl)c3)(C1)C2.O=CO
InChIInChI=1S/C28H36ClN3O.CH2O2/c1-19-13-21-14-20(2)17-28(16-19,18-21)22-5-10-26(25(29)15-22)30-23-6-8-24(9-7-23)31-27(33)32-11-3-4-12-32;2-1-3/h5-10,15,19-21,30H,3-4,11-14,16-18H2,1-2H3,(H,31,33);1H,(H,2,3)
InChIKeyNFGRCSHBOXTFES-UHFFFAOYSA-N
XLogP7.52
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.09
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(4-cyclohexylphenyl)-2,3-dihydroindole-1-carboxamide;formic acid
CID 143736777
Methyl 1-[[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylate
CID 155134631
N-[4-[2-chloro-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;methyl formate
CID 155697299
cesium;carbanide;N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide;pyrrolidine
CID 155697302
N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide;methanol
CID 155697322
N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide
CID 155697192
N-[4-[2-chloro-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide
CID 155697300
N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide
CID 155697303
N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide
CID 155697323

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;formic acid?
The IUPAC name of N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;formic acid (CID 155697191) is N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;formic acid.
What is the SMILES notation for N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;formic acid?
The canonical SMILES for N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;formic acid is CC1CC2CC(C)CC(c3ccc(Nc4ccc(NC(=O)N5CCCC5)cc4)c(Cl)c3)(C1)C2.O=CO.
What is the InChIKey of N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;formic acid?
The InChIKey is NFGRCSHBOXTFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O.CH2O2/c1-19-13-21-14-20(2)17-28(16-19,18-21)22-5-10-26(25(29)15-22)30-23-6-8-24(9-7-23)31-27(33)32-11-3-4-12-32;2-1-3/h5-10,15,19-21,30H,3-4,11-14,16-18H2,1-2H3,(H,31,33);1H,(H,2,3).
What are the key properties of N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;formic acid?
N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;formic acid has a molecular weight of 512.09 g/mol, XLogP of 7.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;formic acid is sourced from PubChem (CID 155697191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).