1-[(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea

C21H31N3O2 — CID 95269574

IUPAC1-[(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
SMILESCC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)N1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C21H31N3O2/c1-15(2)19(23-21(26)22-17-11-4-3-5-12-17)20(25)24-14-8-10-16-9-6-7-13-18(16)24/h3-5,11-12,15-16,18-19H,6-10,13-14H2,1-2H3,(H2,22,23,26)/t16-,18-,19-/m0/s1
InChIKeySONFLGZJUSRPKS-WDSOQIARSA-N
MW357.50 g/mol
LogP4.01
Rot. Bonds4

About 1-[(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea

1-[(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea (PubChem CID 95269574) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
PubChem CID95269574
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name1-[(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
SMILESCC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)N1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C21H31N3O2/c1-15(2)19(23-21(26)22-17-11-4-3-5-12-17)20(25)24-14-8-10-16-9-6-7-13-18(16)24/h3-5,11-12,15-16,18-19H,6-10,13-14H2,1-2H3,(H2,22,23,26)/t16-,18-,19-/m0/s1
InChIKeySONFLGZJUSRPKS-WDSOQIARSA-N
XLogP4.01
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea with MolForge

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Launch Full Analysis

Related Compounds

1-[1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 55566978
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616940
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylurea
CID 66794348
1-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 98613367
1-[(2S)-1-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 95782466
1-[(2R)-1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 95782465
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617015
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981946
N-[1-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)acetamide;(2E)-2-(anilinomethylidene)butanal;ethane;methanamine
CID 143116338
(2S)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-3-methylbutan-1-one
CID 65320801
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methyl-3-oxopropanoic acid
CID 114897399
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-chloro-2-phenylethanone
CID 43628136

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea?
The IUPAC name of 1-[(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea (CID 95269574) is 1-[(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea?
The canonical SMILES for 1-[(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea is CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)N1CCC[C@@H]2CCCC[C@@H]21.
What is the InChIKey of 1-[(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea?
The InChIKey is SONFLGZJUSRPKS-WDSOQIARSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-15(2)19(23-21(26)22-17-11-4-3-5-12-17)20(25)24-14-8-10-16-9-6-7-13-18(16)24/h3-5,11-12,15-16,18-19H,6-10,13-14H2,1-2H3,(H2,22,23,26)/t16-,18-,19-/m0/s1.
What are the key properties of 1-[(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea?
1-[(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea has a molecular weight of 357.50 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea is sourced from PubChem (CID 95269574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).