3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-hydroxyprop-2-enyl)phenyl]methyl]pyrido[3,4-h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-hydroxypropyl)phenyl]methyl]pyrido[3,4-h]quinazolin-4-one;methane

C55H60N6O6 — CID 159274633

About 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-hydroxyprop-2-enyl)phenyl]methyl]pyrido[3,4-h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-hydroxypropyl)phenyl]methyl]pyrido[3,4-h]quinazolin-4-one;methane

3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-hydroxyprop-2-enyl)phenyl]methyl]pyrido[3,4-h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-hydroxypropyl)phenyl]methyl]pyrido[3,4-h]quinazolin-4-one;methane (PubChem CID 159274633) has the molecular formula C55H60N6O6 and a molecular weight of 901.12 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-hydroxyprop-2-enyl)phenyl]methyl]pyrido[3,4-h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-hydroxypropyl)phenyl]methyl]pyrido[3,4-h]quinazolin-4-one;methane.

Molecular Properties

• Compound Name: 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-hydroxyprop-2-enyl)phenyl]methyl]pyrido[3,4-h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-hydroxypropyl)phenyl]methyl]pyrido[3,4-h]quinazolin-4-one;methane
• PubChem CID: 159274633
• Molecular Formula: C55H60N6O6
• Molecular Weight: 901.12 g/mol
• Exact Mass: 900.46
• IUPAC Name: 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-hydroxyprop-2-enyl)phenyl]methyl]pyrido[3,4-h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-hydroxypropyl)phenyl]methyl]pyrido[3,4-h]quinazolin-4-one;methane
• SMILES: C.C=CC(O)c1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccncc23)cc1.CCC(O)c1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccncc23)cc1
• InChI: InChI=1S/C27H29N3O3.C27H27N3O3.CH4/c2*1-2-24(31)18-9-7-17(8-10-18)13-19-14-21-26(20-11-12-28-15-22(19)20)29-16-30(27(21)33)23-5-3-4-6-25(23)32;/h7-12,14-16,23-25,31-32H,2-6,13H2,1H3;2,7-12,14-16,23-25,31-32H,1,3-6,13H2;1H4/t2*23-,24?,25-;/m00./s1
• InChIKey: KYDKXTRJISIDCZ-AVCIWQBDSA-N
• XLogP: 9.32
• TPSA: 176.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.12
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-hydroxyprop-2-enyl)phenyl]methyl]pyrido[3,4-h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-hydroxypropyl)phenyl]methyl]pyrido[3,4-h]quinazolin-4-one;methane?

The IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-hydroxyprop-2-enyl)phenyl]methyl]pyrido[3,4-h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-hydroxypropyl)phenyl]methyl]pyrido[3,4-h]quinazolin-4-one;methane (CID 159274633) is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-hydroxyprop-2-enyl)phenyl]methyl]pyrido[3,4-h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-hydroxypropyl)phenyl]methyl]pyrido[3,4-h]quinazolin-4-one;methane.

What is the SMILES notation for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-hydroxyprop-2-enyl)phenyl]methyl]pyrido[3,4-h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-hydroxypropyl)phenyl]methyl]pyrido[3,4-h]quinazolin-4-one;methane?

The canonical SMILES for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-hydroxyprop-2-enyl)phenyl]methyl]pyrido[3,4-h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-hydroxypropyl)phenyl]methyl]pyrido[3,4-h]quinazolin-4-one;methane is C.C=CC(O)c1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccncc23)cc1.CCC(O)c1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccncc23)cc1.

What is the InChIKey of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-hydroxyprop-2-enyl)phenyl]methyl]pyrido[3,4-h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-hydroxypropyl)phenyl]methyl]pyrido[3,4-h]quinazolin-4-one;methane?

The InChIKey is KYDKXTRJISIDCZ-AVCIWQBDSA-N. The full InChI is InChI=1S/C27H29N3O3.C27H27N3O3.CH4/c2*1-2-24(31)18-9-7-17(8-10-18)13-19-14-21-26(20-11-12-28-15-22(19)20)29-16-30(27(21)33)23-5-3-4-6-25(23)32;/h7-12,14-16,23-25,31-32H,2-6,13H2,1H3;2,7-12,14-16,23-25,31-32H,1,3-6,13H2;1H4/t2*23-,24?,25-;/m00./s1.

What are the key properties of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-hydroxyprop-2-enyl)phenyl]methyl]pyrido[3,4-h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-hydroxypropyl)phenyl]methyl]pyrido[3,4-h]quinazolin-4-one;methane?

3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-hydroxyprop-2-enyl)phenyl]methyl]pyrido[3,4-h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-hydroxypropyl)phenyl]methyl]pyrido[3,4-h]quinazolin-4-one;methane has a molecular weight of 901.12 g/mol, XLogP of 9.32, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-hydroxyprop-2-enyl)phenyl]methyl]pyrido[3,4-h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(1-hydroxypropyl)phenyl]methyl]pyrido[3,4-h]quinazolin-4-one;methane is sourced from PubChem (CID 159274633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).