6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one

C31H30N4O3 — CID 51001260

About 6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one

6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one (PubChem CID 51001260) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is 6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
• PubChem CID: 51001260
• Molecular Formula: C31H30N4O3
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.23
• IUPAC Name: 6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
• SMILES: CN(C)c1ccc(-c2ccc(Cc3cc4c(=O)n([C@H]5CCOC[C@@H]5O)cnc4c4ccccc34)cn2)cc1
• InChI: InChI=1S/C31H30N4O3/c1-34(2)23-10-8-21(9-11-23)27-12-7-20(17-32-27)15-22-16-26-30(25-6-4-3-5-24(22)25)33-19-35(31(26)37)28-13-14-38-18-29(28)36/h3-12,16-17,19,28-29,36H,13-15,18H2,1-2H3/t28-,29-/m0/s1
• InChIKey: VTSZIHZNXWOMOI-VMPREFPWSA-N
• XLogP: 4.59
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one?

The IUPAC name of 6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one (CID 51001260) is 6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one.

What is the SMILES notation for 6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one?

The canonical SMILES for 6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one is CN(C)c1ccc(-c2ccc(Cc3cc4c(=O)n([C@H]5CCOC[C@@H]5O)cnc4c4ccccc34)cn2)cc1.

What is the InChIKey of 6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one?

The InChIKey is VTSZIHZNXWOMOI-VMPREFPWSA-N. The full InChI is InChI=1S/C31H30N4O3/c1-34(2)23-10-8-21(9-11-23)27-12-7-20(17-32-27)15-22-16-26-30(25-6-4-3-5-24(22)25)33-19-35(31(26)37)28-13-14-38-18-29(28)36/h3-12,16-17,19,28-29,36H,13-15,18H2,1-2H3/t28-,29-/m0/s1.

What are the key properties of 6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one?

6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one has a molecular weight of 506.61 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one is sourced from PubChem (CID 51001260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).