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

C30H40ClN3O3 — CID 155697322

IUPACN-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide;methanol
SMILESCC1CC2CC(C)CC(c3ccc(Nc4ccc(NC(=O)N5CCCC5C=O)cc4)c(Cl)c3)(C1)C2.CO
InChIInChI=1S/C29H36ClN3O2.CH4O/c1-19-12-21-13-20(2)16-29(15-19,17-21)22-5-10-27(26(30)14-22)31-23-6-8-24(9-7-23)32-28(35)33-11-3-4-25(33)18-34;1-2/h5-10,14,18-21,25,31H,3-4,11-13,15-17H2,1-2H3,(H,32,35);2H,1H3
InChIKeyJBMQGWZFFFZSCX-UHFFFAOYSA-N
MW526.12 g/mol
LogP6.99
Rot. Bonds5

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

N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide;methanol (PubChem CID 155697322) has the molecular formula C30H40ClN3O3 and a molecular weight of 526.12 g/mol. Its IUPAC name is N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide;methanol.

Molecular Properties

Compound NameN-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide;methanol
PubChem CID155697322
Molecular FormulaC30H40ClN3O3
Molecular Weight526.12 g/mol
Exact Mass525.28
IUPAC NameN-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide;methanol
SMILESCC1CC2CC(C)CC(c3ccc(Nc4ccc(NC(=O)N5CCCC5C=O)cc4)c(Cl)c3)(C1)C2.CO
InChIInChI=1S/C29H36ClN3O2.CH4O/c1-19-12-21-13-20(2)16-29(15-19,17-21)22-5-10-27(26(30)14-22)31-23-6-8-24(9-7-23)32-28(35)33-11-3-4-25(33)18-34;1-2/h5-10,14,18-21,25,31H,3-4,11-13,15-17H2,1-2H3,(H,32,35);2H,1H3
InChIKeyJBMQGWZFFFZSCX-UHFFFAOYSA-N
XLogP6.99
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.12
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 155133744
(2S)-N-[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]pyrrolidine-2-carboxamide
CID 155133789
methyl (2R)-1-[[4-[2-chloro-4-(1-tricyclo[3.3.1.03,7]nonanyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylate
CID 155133997
(2R)-1-[[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 155134024
methyl (2S)-1-[[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]carbamoyl]pyrrolidine-2-carboxylate
CID 155134630
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-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;formic acid
CID 155697191
2-[4-[2-Chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carbaldehyde;methoxyethane
CID 155697270
N-[4-[2-chloro-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;methyl formate
CID 155697299
1-[1-[[4-[4-(1-Adamantyl)-2-chloroanilino]phenyl]methyl]pyrrolidin-2-yl]ethanone
CID 168093467
N-[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]pyrrolidine-2-carboxamide
CID 168093474
N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide
CID 155697192

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]-2-formylpyrrolidine-1-carboxamide;methanol?
The IUPAC name of N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide;methanol (CID 155697322) is N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide;methanol.
What is the SMILES notation for N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide;methanol?
The canonical SMILES for N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide;methanol is CC1CC2CC(C)CC(c3ccc(Nc4ccc(NC(=O)N5CCCC5C=O)cc4)c(Cl)c3)(C1)C2.CO.
What is the InChIKey of N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide;methanol?
The InChIKey is JBMQGWZFFFZSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O2.CH4O/c1-19-12-21-13-20(2)16-29(15-19,17-21)22-5-10-27(26(30)14-22)31-23-6-8-24(9-7-23)32-28(35)33-11-3-4-25(33)18-34;1-2/h5-10,14,18-21,25,31H,3-4,11-13,15-17H2,1-2H3,(H,32,35);2H,1H3.
What are the key properties of N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide;methanol?
N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide;methanol has a molecular weight of 526.12 g/mol, XLogP of 6.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 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]-2-formylpyrrolidine-1-carboxamide;methanol is sourced from PubChem (CID 155697322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).