2-[4-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]-5-propyl-1H-pyrazol-3-one

C21H27N3O4 — CID 172897401

IUPAC2-[4-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]-5-propyl-1H-pyrazol-3-one
SMILESCCCc1cc(=O)n(-c2ccc(C(=O)N3CCO[C@H]4C[C@H](CO)C[C@@H]43)cc2)[nH]1
InChIInChI=1S/C21H27N3O4/c1-2-3-16-12-20(26)24(22-16)17-6-4-15(5-7-17)21(27)23-8-9-28-19-11-14(13-25)10-18(19)23/h4-7,12,14,18-19,22,25H,2-3,8-11,13H2,1H3/t14-,18+,19+/m1/s1
InChIKeyKMMMHYYBXROZBM-CCKFTAQKSA-N
MW385.46 g/mol
LogP1.73
Rot. Bonds5

About 2-[4-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]-5-propyl-1H-pyrazol-3-one

2-[4-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]-5-propyl-1H-pyrazol-3-one (PubChem CID 172897401) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-[4-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[4-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]-5-propyl-1H-pyrazol-3-one
PubChem CID172897401
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name2-[4-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]-5-propyl-1H-pyrazol-3-one
SMILESCCCc1cc(=O)n(-c2ccc(C(=O)N3CCO[C@H]4C[C@H](CO)C[C@@H]43)cc2)[nH]1
InChIInChI=1S/C21H27N3O4/c1-2-3-16-12-20(26)24(22-16)17-6-4-15(5-7-17)21(27)23-8-9-28-19-11-14(13-25)10-18(19)23/h4-7,12,14,18-19,22,25H,2-3,8-11,13H2,1H3/t14-,18+,19+/m1/s1
InChIKeyKMMMHYYBXROZBM-CCKFTAQKSA-N
XLogP1.73
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]-5-propyl-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]pyrrolidin-2-one
CID 154567800
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
CID 154569432
2-[4-(3-aminopyrrolidine-1-carbonyl)phenyl]-5-propyl-1H-pyrazol-3-one;hydrochloride
CID 154907708
[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
CID 172896495
[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 172896627
[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-benzothiazol-6-yl)methanone
CID 172896544
6-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155494633
formic acid;methyl 5-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyridine-3-carboxylate
CID 154923169
5-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 172897134
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 154563965
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
CID 155502101
3-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one
CID 170507921

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 2-[4-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]-5-propyl-1H-pyrazol-3-one (CID 172897401) is 2-[4-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[4-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[4-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]-5-propyl-1H-pyrazol-3-one is CCCc1cc(=O)n(-c2ccc(C(=O)N3CCO[C@H]4C[C@H](CO)C[C@@H]43)cc2)[nH]1.
What is the InChIKey of 2-[4-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]-5-propyl-1H-pyrazol-3-one?
The InChIKey is KMMMHYYBXROZBM-CCKFTAQKSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-2-3-16-12-20(26)24(22-16)17-6-4-15(5-7-17)21(27)23-8-9-28-19-11-14(13-25)10-18(19)23/h4-7,12,14,18-19,22,25H,2-3,8-11,13H2,1H3/t14-,18+,19+/m1/s1.
What are the key properties of 2-[4-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]-5-propyl-1H-pyrazol-3-one?
2-[4-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]-5-propyl-1H-pyrazol-3-one has a molecular weight of 385.46 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 172897401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).