(6aS,9aR)-8-[(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one

C21H26N4O3 — CID 136798395

IUPAC(6aS,9aR)-8-[(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one
SMILESO=C([C@H]1C[C@H]2C=C[C@@H]1O2)N1C[C@H]2CCc3c(nc(N4CCCC4)[nH]c3=O)[C@H]2C1
InChIInChI=1S/C21H26N4O3/c26-19-14-5-3-12-10-25(20(27)15-9-13-4-6-17(15)28-13)11-16(12)18(14)22-21(23-19)24-7-1-2-8-24/h4,6,12-13,15-17H,1-3,5,7-11H2,(H,22,23,26)/t12-,13-,15+,16+,17+/m1/s1
InChIKeyZCMXVBBQESUFSH-WLGNDBIMSA-N
MW382.46 g/mol
LogP1.20
Rot. Bonds2

About (6aS,9aR)-8-[(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one

(6aS,9aR)-8-[(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one (PubChem CID 136798395) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (6aS,9aR)-8-[(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one.

Molecular Properties

Compound Name(6aS,9aR)-8-[(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one
PubChem CID136798395
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name(6aS,9aR)-8-[(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one
SMILESO=C([C@H]1C[C@H]2C=C[C@@H]1O2)N1C[C@H]2CCc3c(nc(N4CCCC4)[nH]c3=O)[C@H]2C1
InChIInChI=1S/C21H26N4O3/c26-19-14-5-3-12-10-25(20(27)15-9-13-4-6-17(15)28-13)11-16(12)18(14)22-21(23-19)24-7-1-2-8-24/h4,6,12-13,15-17H,1-3,5,7-11H2,(H,22,23,26)/t12-,13-,15+,16+,17+/m1/s1
InChIKeyZCMXVBBQESUFSH-WLGNDBIMSA-N
XLogP1.20
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6aS,9aR)-8-[(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-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

(6aS,9aR)-8-(cyclohexanecarbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one
CID 136680914
(6aS,9aR)-8-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one
CID 136680910
2-pyrrolidin-1-yl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696263
2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one
CID 137267488
2-[5-(cyclopentanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-ethyl-5-fluoro-1H-pyrimidin-6-one
CID 155798253
2-(3-methylpiperidin-1-yl)-6-(3-phenylpyrazolidine-4-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137266362
(6aS,9aR)-8-[2-(3-ethyl-4-oxophthalazin-1-yl)acetyl]-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one
CID 136680963
5-cyclopentyl-4-hydroxy-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
CID 112569358
7-(1-ethylpyrazole-4-carbonyl)-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136707049
(3R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 125132949
4-[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136765877
(4-methylcyclohexyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
CID 131690528

Frequently Asked Questions

What is the IUPAC name of (6aS,9aR)-8-[(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one?
The IUPAC name of (6aS,9aR)-8-[(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one (CID 136798395) is (6aS,9aR)-8-[(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one.
What is the SMILES notation for (6aS,9aR)-8-[(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one?
The canonical SMILES for (6aS,9aR)-8-[(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one is O=C([C@H]1C[C@H]2C=C[C@@H]1O2)N1C[C@H]2CCc3c(nc(N4CCCC4)[nH]c3=O)[C@H]2C1.
What is the InChIKey of (6aS,9aR)-8-[(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one?
The InChIKey is ZCMXVBBQESUFSH-WLGNDBIMSA-N. The full InChI is InChI=1S/C21H26N4O3/c26-19-14-5-3-12-10-25(20(27)15-9-13-4-6-17(15)28-13)11-16(12)18(14)22-21(23-19)24-7-1-2-8-24/h4,6,12-13,15-17H,1-3,5,7-11H2,(H,22,23,26)/t12-,13-,15+,16+,17+/m1/s1.
What are the key properties of (6aS,9aR)-8-[(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one?
(6aS,9aR)-8-[(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one has a molecular weight of 382.46 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,9aR)-8-[(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one is sourced from PubChem (CID 136798395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).