(4aS,7aR)-N-(3-iodophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide

C15H19IN2O — CID 96529176

IUPAC(4aS,7aR)-N-(3-iodophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
SMILESO=C(Nc1cccc(I)c1)N1CCC[C@@H]2CCC[C@H]21
InChIInChI=1S/C15H19IN2O/c16-12-6-2-7-13(10-12)17-15(19)18-9-3-5-11-4-1-8-14(11)18/h2,6-7,10-11,14H,1,3-5,8-9H2,(H,17,19)/t11-,14+/m0/s1
InChIKeyITDCYMGPUFVSRA-SMDDNHRTSA-N
MW370.23 g/mol
LogP4.09
Rot. Bonds1

About (4aS,7aR)-N-(3-iodophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide

(4aS,7aR)-N-(3-iodophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide (PubChem CID 96529176) has the molecular formula C15H19IN2O and a molecular weight of 370.23 g/mol. Its IUPAC name is (4aS,7aR)-N-(3-iodophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide.

Molecular Properties

Compound Name(4aS,7aR)-N-(3-iodophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
PubChem CID96529176
Molecular FormulaC15H19IN2O
Molecular Weight370.23 g/mol
Exact Mass370.05
IUPAC Name(4aS,7aR)-N-(3-iodophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
SMILESO=C(Nc1cccc(I)c1)N1CCC[C@@H]2CCC[C@H]21
InChIInChI=1S/C15H19IN2O/c16-12-6-2-7-13(10-12)17-15(19)18-9-3-5-11-4-1-8-14(11)18/h2,6-7,10-11,14H,1,3-5,8-9H2,(H,17,19)/t11-,14+/m0/s1
InChIKeyITDCYMGPUFVSRA-SMDDNHRTSA-N
XLogP4.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(aminomethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 43628447
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)benzoic acid
CID 65319992
2-cyclopentyl-N-[3-(2-oxoimidazolidin-1-yl)phenyl]pyrrolidine-1-carboxamide
CID 71938993
(2R)-2-cyclopentyl-N-[3-(morpholine-4-carbonyl)phenyl]pyrrolidine-1-carboxamide
CID 94653417
(3aS,6aS)-N-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxamide
CID 99778301
2-cyclobutyl-N-(5-methyl-3-pyridinyl)pyrrolidine-1-carboxamide
CID 71860746
(4aR,7aS)-N-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
CID 97048352
(2R,3S)-N-[3-[[(2S,3R)-2,3-dimethylpiperidine-1-carbonyl]amino]phenyl]-2,3-dimethylpiperidine-1-carboxamide
CID 7223934
1-[(3-iodophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 55151371
2-cyclopentyl-N-(4-methylsulfonylphenyl)pyrrolidine-1-carboxamide
CID 71939005
2-cyclopentyl-N-[4-methyl-3-(methylsulfamoyl)phenyl]pyrrolidine-1-carboxamide
CID 87035057
methyl 4-[[(2R)-2-cyclobutylpyrrolidine-1-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 99848863

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-N-(3-iodophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide?
The IUPAC name of (4aS,7aR)-N-(3-iodophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide (CID 96529176) is (4aS,7aR)-N-(3-iodophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide.
What is the SMILES notation for (4aS,7aR)-N-(3-iodophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide?
The canonical SMILES for (4aS,7aR)-N-(3-iodophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide is O=C(Nc1cccc(I)c1)N1CCC[C@@H]2CCC[C@H]21.
What is the InChIKey of (4aS,7aR)-N-(3-iodophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide?
The InChIKey is ITDCYMGPUFVSRA-SMDDNHRTSA-N. The full InChI is InChI=1S/C15H19IN2O/c16-12-6-2-7-13(10-12)17-15(19)18-9-3-5-11-4-1-8-14(11)18/h2,6-7,10-11,14H,1,3-5,8-9H2,(H,17,19)/t11-,14+/m0/s1.
What are the key properties of (4aS,7aR)-N-(3-iodophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide?
(4aS,7aR)-N-(3-iodophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide has a molecular weight of 370.23 g/mol, XLogP of 4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-N-(3-iodophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide is sourced from PubChem (CID 96529176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).