N-[(3R,5S)-3,5-dimethyl-1-adamantyl]-1-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide

C28H37N3O3 — CID 23634778

IUPACN-[(3R,5S)-3,5-dimethyl-1-adamantyl]-1-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide
SMILESC[C@]12CC3CC(NC(=O)c4cn(CCN5CCOCC5)c5ccccc5c4=O)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C28H37N3O3/c1-26-13-20-14-27(2,17-26)19-28(15-20,18-26)29-25(33)22-16-31(8-7-30-9-11-34-12-10-30)23-6-4-3-5-21(23)24(22)32/h3-6,16,20H,7-15,17-19H2,1-2H3,(H,29,33)/t20?,26-,27+,28?
InChIKeySODJPVXVSBHQAM-ZBZKZAQZSA-N
MW463.62 g/mol
LogP3.81
Rot. Bonds5

About N-[(3R,5S)-3,5-dimethyl-1-adamantyl]-1-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide

N-[(3R,5S)-3,5-dimethyl-1-adamantyl]-1-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide (PubChem CID 23634778) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is N-[(3R,5S)-3,5-dimethyl-1-adamantyl]-1-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-3,5-dimethyl-1-adamantyl]-1-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide
PubChem CID23634778
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC NameN-[(3R,5S)-3,5-dimethyl-1-adamantyl]-1-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide
SMILESC[C@]12CC3CC(NC(=O)c4cn(CCN5CCOCC5)c5ccccc5c4=O)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C28H37N3O3/c1-26-13-20-14-27(2,17-26)19-28(15-20,18-26)29-25(33)22-16-31(8-7-30-9-11-34-12-10-30)23-6-4-3-5-21(23)24(22)32/h3-6,16,20H,7-15,17-19H2,1-2H3,(H,29,33)/t20?,26-,27+,28?
InChIKeySODJPVXVSBHQAM-ZBZKZAQZSA-N
XLogP3.81
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3R,5S)-3,5-dimethyl-1-adamantyl]-1-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide with MolForge

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Related Compounds

[1-(2-morpholin-4-ylethyl)indol-3-yl]-spiro[2.5]octan-2-ylmethanone
CID 45486239
(3S,5R)-3,5-dimethyl-N-[(1-propylindol-3-yl)methyl]adamantan-1-amine
CID 124805468
N-(3-hydroxy-1-adamantyl)-1-pentylindole-3-carboxamide
CID 118544036
(4-fluorophenyl)-[1-(2-morpholin-4-ylethyl)indol-3-yl]methanone
CID 170857357
(2-fluorophenyl)-[1-(2-morpholin-4-ylethyl)indol-3-yl]methanone
CID 14896529
N-(1-adamantyl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide
CID 25034605
N-(1-adamantyl)-4-oxo-1-pentyl-6-(2-phenylethynyl)quinoline-3-carboxamide
CID 46915339
[1-[2-(azepan-1-yl)ethyl]indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 11537904
[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 11559687
N-(1-adamantyl)-6-(benzenesulfinyl)-4-oxo-1-pentylquinoline-3-carboxamide
CID 46914723
4-[1-(2-morpholin-4-ylethyl)indole-3-carbonyl]naphthalene-1-carbonitrile
CID 11742248
N-(1-adamantyl)-1-(5-fluoro-4-hydroxypentyl)indole-3-carboxamide
CID 154709469

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-3,5-dimethyl-1-adamantyl]-1-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide?
The IUPAC name of N-[(3R,5S)-3,5-dimethyl-1-adamantyl]-1-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide (CID 23634778) is N-[(3R,5S)-3,5-dimethyl-1-adamantyl]-1-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-[(3R,5S)-3,5-dimethyl-1-adamantyl]-1-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide?
The canonical SMILES for N-[(3R,5S)-3,5-dimethyl-1-adamantyl]-1-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide is C[C@]12CC3CC(NC(=O)c4cn(CCN5CCOCC5)c5ccccc5c4=O)(C1)C[C@@](C)(C3)C2.
What is the InChIKey of N-[(3R,5S)-3,5-dimethyl-1-adamantyl]-1-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide?
The InChIKey is SODJPVXVSBHQAM-ZBZKZAQZSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-26-13-20-14-27(2,17-26)19-28(15-20,18-26)29-25(33)22-16-31(8-7-30-9-11-34-12-10-30)23-6-4-3-5-21(23)24(22)32/h3-6,16,20H,7-15,17-19H2,1-2H3,(H,29,33)/t20?,26-,27+,28?.
What are the key properties of N-[(3R,5S)-3,5-dimethyl-1-adamantyl]-1-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide?
N-[(3R,5S)-3,5-dimethyl-1-adamantyl]-1-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide has a molecular weight of 463.62 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-3,5-dimethyl-1-adamantyl]-1-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 23634778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).