6-[[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one

C109H100N16O13 — CID 158495355

About 6-[[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one

6-[[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one (PubChem CID 158495355) has the molecular formula C109H100N16O13 and a molecular weight of 1842.10 g/mol. Its IUPAC name is 6-[[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-[[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
• PubChem CID: 158495355
• Molecular Formula: C109H100N16O13
• Molecular Weight: 1842.10 g/mol
• Exact Mass: 1840.77
• IUPAC Name: 6-[[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
• SMILES: CCOc1ncccc1-c1ccc(Cc2cc3c(=O)n([C@H]4CCOC[C@@H]4O)cnc3c3ccccc23)cn1.Cc1cc(-c2ccc(Cc3cc4c(=O)n([C@H]5CCOC[C@@H]5O)cnc4c4ccccc34)cn2)ccn1.Cc1ccc(Cc2cc3c(=O)n([C@H]4COCC[C@@H]4O)cnc3c3ccccc23)cn1.O=c1c2cc(Cc3ccc(-n4cccn4)nc3)c3ccccc3c2ncn1[C@H]1COCC[C@@H]1O
• InChI: InChI=1S/C30H28N4O4.C29H26N4O3.C26H23N5O3.C24H23N3O3/c1-2-38-29-23(8-5-12-31-29)25-10-9-19(16-32-25)14-20-15-24-28(22-7-4-3-6-21(20)22)33-18-34(30(24)36)26-11-13-37-17-27(26)35;1-18-12-20(8-10-30-18)25-7-6-19(15-31-25)13-21-14-24-28(23-5-3-2-4-22(21)23)32-17-33(29(24)35)26-9-11-36-16-27(26)34;32-23-8-11-34-15-22(23)30-16-28-25-20-5-2-1-4-19(20)18(13-21(25)26(30)33)12-17-6-7-24(27-14-17)31-10-3-9-29-31;1-15-6-7-16(12-25-15)10-17-11-20-23(19-5-3-2-4-18(17)19)26-14-27(24(20)29)21-13-30-9-8-22(21)28/h3-10,12,15-16,18,26-27,35H,2,11,13-14,17H2,1H3;2-8,10,12,14-15,17,26-27,34H,9,11,13,16H2,1H3;1-7,9-10,13-14,16,22-23,32H,8,11-12,15H2;2-7,11-12,14,21-22,28H,8-10,13H2,1H3/t2*26-,27-;22-,23-;21-,22-/m0000/s1
• InChIKey: HJFGRRPUWXSISR-LOAPCKDJSA-N
• XLogP: 14.76
• TPSA: 361.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 17
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1842.10
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

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-(2-ethoxy-3-pyridinyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one?

The IUPAC name of 6-[[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one (CID 158495355) is 6-[[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one.

What is the SMILES notation for 6-[[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one?

The canonical SMILES for 6-[[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one is CCOc1ncccc1-c1ccc(Cc2cc3c(=O)n([C@H]4CCOC[C@@H]4O)cnc3c3ccccc23)cn1.Cc1cc(-c2ccc(Cc3cc4c(=O)n([C@H]5CCOC[C@@H]5O)cnc4c4ccccc34)cn2)ccn1.Cc1ccc(Cc2cc3c(=O)n([C@H]4COCC[C@@H]4O)cnc3c3ccccc23)cn1.O=c1c2cc(Cc3ccc(-n4cccn4)nc3)c3ccccc3c2ncn1[C@H]1COCC[C@@H]1O.

What is the InChIKey of 6-[[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one?

The InChIKey is HJFGRRPUWXSISR-LOAPCKDJSA-N. The full InChI is InChI=1S/C30H28N4O4.C29H26N4O3.C26H23N5O3.C24H23N3O3/c1-2-38-29-23(8-5-12-31-29)25-10-9-19(16-32-25)14-20-15-24-28(22-7-4-3-6-21(20)22)33-18-34(30(24)36)26-11-13-37-17-27(26)35;1-18-12-20(8-10-30-18)25-7-6-19(15-31-25)13-21-14-24-28(23-5-3-2-4-22(21)23)32-17-33(29(24)35)26-9-11-36-16-27(26)34;32-23-8-11-34-15-22(23)30-16-28-25-20-5-2-1-4-19(20)18(13-21(25)26(30)33)12-17-6-7-24(27-14-17)31-10-3-9-29-31;1-15-6-7-16(12-25-15)10-17-11-20-23(19-5-3-2-4-18(17)19)26-14-27(24(20)29)21-13-30-9-8-22(21)28/h3-10,12,15-16,18,26-27,35H,2,11,13-14,17H2,1H3;2-8,10,12,14-15,17,26-27,34H,9,11,13,16H2,1H3;1-7,9-10,13-14,16,22-23,32H,8,11-12,15H2;2-7,11-12,14,21-22,28H,8-10,13H2,1H3/t2*26-,27-;22-,23-;21-,22-/m0000/s1.

What are the key properties of 6-[[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one?

6-[[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one has a molecular weight of 1842.10 g/mol, XLogP of 14.76, 17 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one is sourced from PubChem (CID 158495355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).