N-[3-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]furan-2-yl]phenyl]benzamide

C27H28N2O3 — CID 58707833

IUPACN-[3-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]furan-2-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2ccc(C(=O)N3CCC[C@H]4CCCC[C@@H]43)o2)c1)c1ccccc1
InChIInChI=1S/C27H28N2O3/c30-26(20-9-2-1-3-10-20)28-22-13-6-11-21(18-22)24-15-16-25(32-24)27(31)29-17-7-12-19-8-4-5-14-23(19)29/h1-3,6,9-11,13,15-16,18-19,23H,4-5,7-8,12,14,17H2,(H,28,30)/t19-,23+/m1/s1
InChIKeyCMZUQJUMTZSRQZ-XXBNENTESA-N
MW428.53 g/mol
LogP5.99
Rot. Bonds4

About N-[3-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]furan-2-yl]phenyl]benzamide

N-[3-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]furan-2-yl]phenyl]benzamide (PubChem CID 58707833) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is N-[3-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]furan-2-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]furan-2-yl]phenyl]benzamide
PubChem CID58707833
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC NameN-[3-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]furan-2-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2ccc(C(=O)N3CCC[C@H]4CCCC[C@@H]43)o2)c1)c1ccccc1
InChIInChI=1S/C27H28N2O3/c30-26(20-9-2-1-3-10-20)28-22-13-6-11-21(18-22)24-15-16-25(32-24)27(31)29-17-7-12-19-8-4-5-14-23(19)29/h1-3,6,9-11,13,15-16,18-19,23H,4-5,7-8,12,14,17H2,(H,28,30)/t19-,23+/m1/s1
InChIKeyCMZUQJUMTZSRQZ-XXBNENTESA-N
XLogP5.99
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]furan-2-yl]phenyl]benzamide with MolForge

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Related Compounds

N-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-5-bromofuran-2-carboxamide
CID 55773981
1-[3-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]-3-phenylurea
CID 11718943
5-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 124574551
5-[(2R)-2-cyclopentylpyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 124574550
N-[2-[5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]furan-2-yl]phenyl]-2,2-dimethylpropanamide
CID 58707726
5-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl]furan-2-carboxylic acid
CID 124574603
(2R)-N-[3-[(2R)-2-cyclopentylpyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 94637367
N-[3-(2-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 2937708
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromofuran-2-yl)methanone
CID 102726484
(2R)-2-cyclopentyl-N-[3-(morpholine-4-carbonyl)phenyl]pyrrolidine-1-carboxamide
CID 94653417
N-(3-benzamidophenyl)-5-(4-nitrophenyl)furan-2-carboxamide
CID 3127976
(3R)-N-phenyl-1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperidine-3-carboxamide
CID 34568931

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]furan-2-yl]phenyl]benzamide?
The IUPAC name of N-[3-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]furan-2-yl]phenyl]benzamide (CID 58707833) is N-[3-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]furan-2-yl]phenyl]benzamide.
What is the SMILES notation for N-[3-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]furan-2-yl]phenyl]benzamide?
The canonical SMILES for N-[3-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]furan-2-yl]phenyl]benzamide is O=C(Nc1cccc(-c2ccc(C(=O)N3CCC[C@H]4CCCC[C@@H]43)o2)c1)c1ccccc1.
What is the InChIKey of N-[3-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]furan-2-yl]phenyl]benzamide?
The InChIKey is CMZUQJUMTZSRQZ-XXBNENTESA-N. The full InChI is InChI=1S/C27H28N2O3/c30-26(20-9-2-1-3-10-20)28-22-13-6-11-21(18-22)24-15-16-25(32-24)27(31)29-17-7-12-19-8-4-5-14-23(19)29/h1-3,6,9-11,13,15-16,18-19,23H,4-5,7-8,12,14,17H2,(H,28,30)/t19-,23+/m1/s1.
What are the key properties of N-[3-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]furan-2-yl]phenyl]benzamide?
N-[3-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]furan-2-yl]phenyl]benzamide has a molecular weight of 428.53 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]furan-2-yl]phenyl]benzamide is sourced from PubChem (CID 58707833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).