(5R,8S,8aS)-5-[3-(4-benzoylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one

C26H32N2O3 — CID 169409673

IUPAC(5R,8S,8aS)-5-[3-(4-benzoylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
SMILESC=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1
InChIInChI=1S/C26H32N2O3/c1-17-9-10-21(15-23-19(3)24(29)16-22(17)23)18(2)25(30)27-11-13-28(14-12-27)26(31)20-7-5-4-6-8-20/h4-8,17,21-22H,2,9-16H2,1,3H3/t17-,21+,22-/m0/s1
InChIKeyCMHLWUJZWZILHR-WTOYTKOKSA-N
MW420.55 g/mol
LogP3.87
Rot. Bonds3

About (5R,8S,8aS)-5-[3-(4-benzoylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one

(5R,8S,8aS)-5-[3-(4-benzoylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one (PubChem CID 169409673) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is (5R,8S,8aS)-5-[3-(4-benzoylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one.

Molecular Properties

Compound Name(5R,8S,8aS)-5-[3-(4-benzoylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
PubChem CID169409673
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name(5R,8S,8aS)-5-[3-(4-benzoylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
SMILESC=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1
InChIInChI=1S/C26H32N2O3/c1-17-9-10-21(15-23-19(3)24(29)16-22(17)23)18(2)25(30)27-11-13-28(14-12-27)26(31)20-7-5-4-6-8-20/h4-8,17,21-22H,2,9-16H2,1,3H3/t17-,21+,22-/m0/s1
InChIKeyCMHLWUJZWZILHR-WTOYTKOKSA-N
XLogP3.87
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5R,8S,8aS)-5-[3-(4-benzoylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one with MolForge

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Related Compounds

(4-methylphenyl) 2-[(5S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate
CID 45256473
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
(3,4-dimethylpiperidin-1-yl)-phenylmethanone
CID 115871745
[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 2562324
4-[4-(4-methylbenzoyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120672880
8-benzoyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylic acid
CID 53212527
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
N-(1-benzoylpiperidin-4-yl)-N-methylacetamide
CID 166180751
(1-benzoylpiperidin-4-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 41025049
4-benzoyl-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]piperazine-1-carboxamide
CID 60546042
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157
ethane;[4-(methylamino)piperidin-1-yl]-phenylmethanone
CID 145194562

Frequently Asked Questions

What is the IUPAC name of (5R,8S,8aS)-5-[3-(4-benzoylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one?
The IUPAC name of (5R,8S,8aS)-5-[3-(4-benzoylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one (CID 169409673) is (5R,8S,8aS)-5-[3-(4-benzoylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one.
What is the SMILES notation for (5R,8S,8aS)-5-[3-(4-benzoylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one?
The canonical SMILES for (5R,8S,8aS)-5-[3-(4-benzoylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one is C=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1.
What is the InChIKey of (5R,8S,8aS)-5-[3-(4-benzoylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one?
The InChIKey is CMHLWUJZWZILHR-WTOYTKOKSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-17-9-10-21(15-23-19(3)24(29)16-22(17)23)18(2)25(30)27-11-13-28(14-12-27)26(31)20-7-5-4-6-8-20/h4-8,17,21-22H,2,9-16H2,1,3H3/t17-,21+,22-/m0/s1.
What are the key properties of (5R,8S,8aS)-5-[3-(4-benzoylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one?
(5R,8S,8aS)-5-[3-(4-benzoylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one has a molecular weight of 420.55 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,8aS)-5-[3-(4-benzoylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one is sourced from PubChem (CID 169409673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).