(6aS,9aR)-8-(cyclohexanecarbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one

C18H25N3O2 — CID 136680914

IUPAC(6aS,9aR)-8-(cyclohexanecarbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CC[C@@H]1CN(C(=O)C3CCCCC3)C[C@H]21
InChIInChI=1S/C18H25N3O2/c1-11-19-16-14(17(22)20-11)8-7-13-9-21(10-15(13)16)18(23)12-5-3-2-4-6-12/h12-13,15H,2-10H2,1H3,(H,19,20,22)/t13-,15+/m1/s1
InChIKeyCQKDUUAIHXAHAI-HIFRSBDPSA-N
MW315.42 g/mol
LogP2.15
Rot. Bonds1

About (6aS,9aR)-8-(cyclohexanecarbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one

(6aS,9aR)-8-(cyclohexanecarbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one (PubChem CID 136680914) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (6aS,9aR)-8-(cyclohexanecarbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one.

Molecular Properties

Compound Name(6aS,9aR)-8-(cyclohexanecarbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one
PubChem CID136680914
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(6aS,9aR)-8-(cyclohexanecarbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CC[C@@H]1CN(C(=O)C3CCCCC3)C[C@H]21
InChIInChI=1S/C18H25N3O2/c1-11-19-16-14(17(22)20-11)8-7-13-9-21(10-15(13)16)18(23)12-5-3-2-4-6-12/h12-13,15H,2-10H2,1H3,(H,19,20,22)/t13-,15+/m1/s1
InChIKeyCQKDUUAIHXAHAI-HIFRSBDPSA-N
XLogP2.15
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6aS,9aR)-8-(cyclohexanecarbonyl)-2-methyl-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-[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
(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
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
cyclohexyl-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 121185224
7-(bicyclo[4.1.0]heptane-7-carbonyl)-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136816185
(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
4-(cyclohexanecarbonyl)piperazine-2,6-dione
CID 13063813
2-[(2R)-1-(cyclopentanecarbonyl)piperidin-2-yl]-7-(cyclopropanecarbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774689
2-[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]-6-(cyclopropanecarbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136774685
2-[(2R)-1-(cyclobutanecarbonyl)piperidin-2-yl]-6-(cyclopropanecarbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136774817
6-(cyclopentanecarbonyl)-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135816520
7-cyclohexyl-2-[(2S)-1-(cyclopentanecarbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774794

Frequently Asked Questions

What is the IUPAC name of (6aS,9aR)-8-(cyclohexanecarbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one?
The IUPAC name of (6aS,9aR)-8-(cyclohexanecarbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one (CID 136680914) is (6aS,9aR)-8-(cyclohexanecarbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one.
What is the SMILES notation for (6aS,9aR)-8-(cyclohexanecarbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one?
The canonical SMILES for (6aS,9aR)-8-(cyclohexanecarbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one is Cc1nc2c(c(=O)[nH]1)CC[C@@H]1CN(C(=O)C3CCCCC3)C[C@H]21.
What is the InChIKey of (6aS,9aR)-8-(cyclohexanecarbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one?
The InChIKey is CQKDUUAIHXAHAI-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-11-19-16-14(17(22)20-11)8-7-13-9-21(10-15(13)16)18(23)12-5-3-2-4-6-12/h12-13,15H,2-10H2,1H3,(H,19,20,22)/t13-,15+/m1/s1.
What are the key properties of (6aS,9aR)-8-(cyclohexanecarbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one?
(6aS,9aR)-8-(cyclohexanecarbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one has a molecular weight of 315.42 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,9aR)-8-(cyclohexanecarbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one is sourced from PubChem (CID 136680914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).