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

C23H27NO2 — CID 169409558

IUPAC(5R,8S,8aS)-5-[3-(1,3-dihydroisoindol-2-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)N1Cc2ccccc2C1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1
InChIInChI=1S/C23H27NO2/c1-14-8-9-17(10-21-16(3)22(25)11-20(14)21)15(2)23(26)24-12-18-6-4-5-7-19(18)13-24/h4-7,14,17,20H,2,8-13H2,1,3H3/t14-,17+,20-/m0/s1
InChIKeyHXEUAQDNBYITLP-NQYLQCIDSA-N
MW349.47 g/mol
LogP4.43
Rot. Bonds2

About (5R,8S,8aS)-5-[3-(1,3-dihydroisoindol-2-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-(1,3-dihydroisoindol-2-yl)-3-oxoprop-1-en-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one (PubChem CID 169409558) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is (5R,8S,8aS)-5-[3-(1,3-dihydroisoindol-2-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-(1,3-dihydroisoindol-2-yl)-3-oxoprop-1-en-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
PubChem CID169409558
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name(5R,8S,8aS)-5-[3-(1,3-dihydroisoindol-2-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)N1Cc2ccccc2C1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1
InChIInChI=1S/C23H27NO2/c1-14-8-9-17(10-21-16(3)22(25)11-20(14)21)15(2)23(26)24-12-18-6-4-5-7-19(18)13-24/h4-7,14,17,20H,2,8-13H2,1,3H3/t14-,17+,20-/m0/s1
InChIKeyHXEUAQDNBYITLP-NQYLQCIDSA-N
XLogP4.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5R,8S,8aS)-5-[3-(1,3-dihydroisoindol-2-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

2-[(5S,6R,8R,8aS)-6-hydroxy-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid
CID 95790069
tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate
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1-(1,3-dihydroisoindol-2-yl)-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 7764901
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CID 141336827
4-(cyclopropanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 65365388
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
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2-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82582322
1,3-dihydroisoindol-2-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
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1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 63613926
(3-aminocyclopentyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 66030477
1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione
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Frequently Asked Questions

What is the IUPAC name of (5R,8S,8aS)-5-[3-(1,3-dihydroisoindol-2-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-(1,3-dihydroisoindol-2-yl)-3-oxoprop-1-en-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one (CID 169409558) is (5R,8S,8aS)-5-[3-(1,3-dihydroisoindol-2-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-(1,3-dihydroisoindol-2-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-(1,3-dihydroisoindol-2-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)N1Cc2ccccc2C1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1.
What is the InChIKey of (5R,8S,8aS)-5-[3-(1,3-dihydroisoindol-2-yl)-3-oxoprop-1-en-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one?
The InChIKey is HXEUAQDNBYITLP-NQYLQCIDSA-N. The full InChI is InChI=1S/C23H27NO2/c1-14-8-9-17(10-21-16(3)22(25)11-20(14)21)15(2)23(26)24-12-18-6-4-5-7-19(18)13-24/h4-7,14,17,20H,2,8-13H2,1,3H3/t14-,17+,20-/m0/s1.
What are the key properties of (5R,8S,8aS)-5-[3-(1,3-dihydroisoindol-2-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-(1,3-dihydroisoindol-2-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 349.47 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,8aS)-5-[3-(1,3-dihydroisoindol-2-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 169409558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).