3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-prop-2-enyl-2H-benzo[h]quinazolin-4-one;bis(3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-propyl-2H-benzo[h]quinazolin-4-one)

C84H97N9O6 — CID 159851293

About 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-prop-2-enyl-2H-benzo[h]quinazolin-4-one;bis(3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-propyl-2H-benzo[h]quinazolin-4-one)

3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-prop-2-enyl-2H-benzo[h]quinazolin-4-one;bis(3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-propyl-2H-benzo[h]quinazolin-4-one) (PubChem CID 159851293) has the molecular formula C84H97N9O6 and a molecular weight of 1328.76 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-prop-2-enyl-2H-benzo[h]quinazolin-4-one;bis(3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-propyl-2H-benzo[h]quinazolin-4-one).

Molecular Properties

• Compound Name: 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-prop-2-enyl-2H-benzo[h]quinazolin-4-one;bis(3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-propyl-2H-benzo[h]quinazolin-4-one)
• PubChem CID: 159851293
• Molecular Formula: C84H97N9O6
• Molecular Weight: 1328.76 g/mol
• Exact Mass: 1327.76
• IUPAC Name: 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-prop-2-enyl-2H-benzo[h]quinazolin-4-one;bis(3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-propyl-2H-benzo[h]quinazolin-4-one)
• SMILES: C=CCN1CN([C@H]2CCCC[C@@H]2O)C(=O)c2cc(Cc3ccc(C)nc3)c3ccccc3c21.CCCN1CN([C@H]2CCCC[C@@H]2O)C(=O)c2cc(Cc3ccc(C)nc3)c3ccccc3c21.CCCN1CN([C@H]2CCCC[C@@H]2O)C(=O)c2cc(Cc3ccc(C)nc3)c3ccccc3c21
• InChI: InChI=1S/2C28H33N3O2.C28H31N3O2/c3*1-3-14-30-18-31(25-10-6-7-11-26(25)32)28(33)24-16-21(15-20-13-12-19(2)29-17-20)22-8-4-5-9-23(22)27(24)30/h2*4-5,8-9,12-13,16-17,25-26,32H,3,6-7,10-11,14-15,18H2,1-2H3;3-5,8-9,12-13,16-17,25-26,32H,1,6-7,10-11,14-15,18H2,2H3/t3*25-,26-/m000/s1
• InChIKey: NPYXRZLHKCCSCY-NIUSRVKYSA-N
• XLogP: 14.98
• TPSA: 170.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1328.76
LogP ≤ 5	14.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-prop-2-enyl-2H-benzo[h]quinazolin-4-one;bis(3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-propyl-2H-benzo[h]quinazolin-4-one)?

The IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-prop-2-enyl-2H-benzo[h]quinazolin-4-one;bis(3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-propyl-2H-benzo[h]quinazolin-4-one) (CID 159851293) is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-prop-2-enyl-2H-benzo[h]quinazolin-4-one;bis(3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-propyl-2H-benzo[h]quinazolin-4-one).

What is the SMILES notation for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-prop-2-enyl-2H-benzo[h]quinazolin-4-one;bis(3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-propyl-2H-benzo[h]quinazolin-4-one)?

The canonical SMILES for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-prop-2-enyl-2H-benzo[h]quinazolin-4-one;bis(3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-propyl-2H-benzo[h]quinazolin-4-one) is C=CCN1CN([C@H]2CCCC[C@@H]2O)C(=O)c2cc(Cc3ccc(C)nc3)c3ccccc3c21.CCCN1CN([C@H]2CCCC[C@@H]2O)C(=O)c2cc(Cc3ccc(C)nc3)c3ccccc3c21.CCCN1CN([C@H]2CCCC[C@@H]2O)C(=O)c2cc(Cc3ccc(C)nc3)c3ccccc3c21.

What is the InChIKey of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-prop-2-enyl-2H-benzo[h]quinazolin-4-one;bis(3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-propyl-2H-benzo[h]quinazolin-4-one)?

The InChIKey is NPYXRZLHKCCSCY-NIUSRVKYSA-N. The full InChI is InChI=1S/2C28H33N3O2.C28H31N3O2/c3*1-3-14-30-18-31(25-10-6-7-11-26(25)32)28(33)24-16-21(15-20-13-12-19(2)29-17-20)22-8-4-5-9-23(22)27(24)30/h2*4-5,8-9,12-13,16-17,25-26,32H,3,6-7,10-11,14-15,18H2,1-2H3;3-5,8-9,12-13,16-17,25-26,32H,1,6-7,10-11,14-15,18H2,2H3/t3*25-,26-/m000/s1.

What are the key properties of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-prop-2-enyl-2H-benzo[h]quinazolin-4-one;bis(3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-propyl-2H-benzo[h]quinazolin-4-one)?

3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-prop-2-enyl-2H-benzo[h]quinazolin-4-one;bis(3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-propyl-2H-benzo[h]quinazolin-4-one) has a molecular weight of 1328.76 g/mol, XLogP of 14.98, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-prop-2-enyl-2H-benzo[h]quinazolin-4-one;bis(3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-propyl-2H-benzo[h]quinazolin-4-one) is sourced from PubChem (CID 159851293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).