(5aS)-3-methyl-1-phenylspiro[5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5,2'-indene]-1',3'-dione

C24H21N3O2 — CID 7999483

IUPAC(5aS)-3-methyl-1-phenylspiro[5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5,2'-indene]-1',3'-dione
SMILESCc1nn(-c2ccccc2)c2c1CC1(C(=O)c3ccccc3C1=O)[C@@H]1CCCN21
InChIInChI=1S/C24H21N3O2/c1-15-19-14-24(21(28)17-10-5-6-11-18(17)22(24)29)20-12-7-13-26(20)23(19)27(25-15)16-8-3-2-4-9-16/h2-6,8-11,20H,7,12-14H2,1H3/t20-/m0/s1
InChIKeyCRPRWBVHNBNMBO-FQEVSTJZSA-N
MW383.45 g/mol
LogP3.77
Rot. Bonds1

About (5aS)-3-methyl-1-phenylspiro[5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5,2'-indene]-1',3'-dione

(5aS)-3-methyl-1-phenylspiro[5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5,2'-indene]-1',3'-dione (PubChem CID 7999483) has the molecular formula C24H21N3O2 and a molecular weight of 383.45 g/mol. Its IUPAC name is (5aS)-3-methyl-1-phenylspiro[5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5,2'-indene]-1',3'-dione.

Molecular Properties

Compound Name(5aS)-3-methyl-1-phenylspiro[5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5,2'-indene]-1',3'-dione
PubChem CID7999483
Molecular FormulaC24H21N3O2
Molecular Weight383.45 g/mol
Exact Mass383.16
IUPAC Name(5aS)-3-methyl-1-phenylspiro[5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5,2'-indene]-1',3'-dione
SMILESCc1nn(-c2ccccc2)c2c1CC1(C(=O)c3ccccc3C1=O)[C@@H]1CCCN21
InChIInChI=1S/C24H21N3O2/c1-15-19-14-24(21(28)17-10-5-6-11-18(17)22(24)29)20-12-7-13-26(20)23(19)27(25-15)16-8-3-2-4-9-16/h2-6,8-11,20H,7,12-14H2,1H3/t20-/m0/s1
InChIKeyCRPRWBVHNBNMBO-FQEVSTJZSA-N
XLogP3.77
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(5S,5aR)-5-(1,3-benzothiazol-2-yl)-3-methyl-1-phenyl-5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5-carbonitrile
CID 2470254
(5R,5aR)-3-methyl-1-phenyl-5-(thiophene-2-carbonyl)-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile
CID 98301237
(5S,5aS)-5-(1H-benzimidazol-2-yl)-3-methyl-1-phenyl-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile
CID 8006525
(3aR)-5',5'-dimethylspiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
CID 7678233
3-methyl-1,5-diphenyl-4,7-dihydropyrazolo[5,4-d]pyrimidin-6-one
CID 136705112
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-9-(4-hydroxycyclohexyl)-1,9-diazaspiro[4.5]decan-10-one
CID 162630917
3,4-dimethyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 155424536
3,7-dimethyl-1-phenyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carboxylic acid
CID 82027269
1,3-dimethylspiro[1,3-diazinane-5,8'-8a,9,10,11-tetrahydro-7H-chromeno[4,3-e]indolizine]-2,4,6,6'-tetrone
CID 102218625
7-bromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one
CID 5121882
(2R)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119370730
spiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
CID 11380195

Frequently Asked Questions

What is the IUPAC name of (5aS)-3-methyl-1-phenylspiro[5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5,2'-indene]-1',3'-dione?
The IUPAC name of (5aS)-3-methyl-1-phenylspiro[5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5,2'-indene]-1',3'-dione (CID 7999483) is (5aS)-3-methyl-1-phenylspiro[5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5,2'-indene]-1',3'-dione.
What is the SMILES notation for (5aS)-3-methyl-1-phenylspiro[5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5,2'-indene]-1',3'-dione?
The canonical SMILES for (5aS)-3-methyl-1-phenylspiro[5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5,2'-indene]-1',3'-dione is Cc1nn(-c2ccccc2)c2c1CC1(C(=O)c3ccccc3C1=O)[C@@H]1CCCN21.
What is the InChIKey of (5aS)-3-methyl-1-phenylspiro[5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5,2'-indene]-1',3'-dione?
The InChIKey is CRPRWBVHNBNMBO-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21N3O2/c1-15-19-14-24(21(28)17-10-5-6-11-18(17)22(24)29)20-12-7-13-26(20)23(19)27(25-15)16-8-3-2-4-9-16/h2-6,8-11,20H,7,12-14H2,1H3/t20-/m0/s1.
What are the key properties of (5aS)-3-methyl-1-phenylspiro[5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5,2'-indene]-1',3'-dione?
(5aS)-3-methyl-1-phenylspiro[5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5,2'-indene]-1',3'-dione has a molecular weight of 383.45 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS)-3-methyl-1-phenylspiro[5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5,2'-indene]-1',3'-dione is sourced from PubChem (CID 7999483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).