(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

C21H28N6O — CID 136680910

IUPAC(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
SMILESC=Cn1ncc(CN2C[C@H]3CCc4c(nc(N5CCCC5)[nH]c4=O)[C@H]3C2)c1C
InChIInChI=1S/C21H28N6O/c1-3-27-14(2)16(10-22-27)12-25-11-15-6-7-17-19(18(15)13-25)23-21(24-20(17)28)26-8-4-5-9-26/h3,10,15,18H,1,4-9,11-13H2,2H3,(H,23,24,28)/t15-,18+/m1/s1
InChIKeyPXZQZMZSYVSEQZ-QAPCUYQASA-N
MW380.50 g/mol
LogP2.14
Rot. Bonds4

About (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

(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 (PubChem CID 136680910) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136680910
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name(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
SMILESC=Cn1ncc(CN2C[C@H]3CCc4c(nc(N5CCCC5)[nH]c4=O)[C@H]3C2)c1C
InChIInChI=1S/C21H28N6O/c1-3-27-14(2)16(10-22-27)12-25-11-15-6-7-17-19(18(15)13-25)23-21(24-20(17)28)26-8-4-5-9-26/h3,10,15,18H,1,4-9,11-13H2,2H3,(H,23,24,28)/t15-,18+/m1/s1
InChIKeyPXZQZMZSYVSEQZ-QAPCUYQASA-N
XLogP2.14
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(6aS,9aR)-8-(cyclohexanecarbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one
CID 136680914
4-[1-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136735534
1-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-4-(2-methoxyethyl)piperazine
CID 95857242
(4aR,8aS)-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 125017866
7-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-2-[(3R)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137090572
7-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(3-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136680816
1-cyclohexyl-4-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperazin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171672239
6-[(2-hydroxyphenyl)methyl]-2-(3-methylpiperidin-1-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135674454
7-[(5-methylthiophen-2-yl)methyl]-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136680848
(3aR,7aS)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 131900175
2-pyrrolidin-1-yl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696263

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=Cn1ncc(CN2C[C@H]3CCc4c(nc(N5CCCC5)[nH]c4=O)[C@H]3C2)c1C.
What is the InChIKey of (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?
The InChIKey is PXZQZMZSYVSEQZ-QAPCUYQASA-N. The full InChI is InChI=1S/C21H28N6O/c1-3-27-14(2)16(10-22-27)12-25-11-15-6-7-17-19(18(15)13-25)23-21(24-20(17)28)26-8-4-5-9-26/h3,10,15,18H,1,4-9,11-13H2,2H3,(H,23,24,28)/t15-,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 380.50 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136680910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).