Ethyl 1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]imidazo[1,5-a]pyridine-3-carboxylate;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-(imidazo[1,2-a]pyridin-5-ylmethyl)benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-oxo-1H-quinolin-4-yl)methyl]benzo[h]quinazolin-4-one

C₁₀₅H₉₇N₁₅O₁₆S — CID 158871666

About Ethyl 1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]imidazo[1,5-a]pyridine-3-carboxylate;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-(imidazo[1,2-a]pyridin-5-ylmethyl)benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-oxo-1H-quinolin-4-yl)methyl]benzo[h]quinazolin-4-one

Ethyl 1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]imidazo[1,5-a]pyridine-3-carboxylate;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-(imidazo[1,2-a]pyridin-5-ylmethyl)benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-oxo-1H-quinolin-4-yl)methyl]benzo[h]quinazolin-4-one (PubChem CID 158871666) has the molecular formula C₁₀₅H₉₇N₁₅O₁₆S and a molecular weight of 1857.09 g/mol. Its IUPAC name is ethyl 1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]imidazo[1,5-a]pyridine-3-carboxylate;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-(imidazo[1,2-a]pyridin-5-ylmethyl)benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-oxo-1H-quinolin-4-yl)methyl]benzo[h]quinazolin-4-one.

Molecular Properties

• Compound Name: Ethyl 1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]imidazo[1,5-a]pyridine-3-carboxylate;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-(imidazo[1,2-a]pyridin-5-ylmethyl)benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-oxo-1H-quinolin-4-yl)methyl]benzo[h]quinazolin-4-one
• PubChem CID: 158871666
• Molecular Formula: C₁₀₅H₉₇N₁₅O₁₆S
• Molecular Weight: 1857.09 g/mol
• Exact Mass: 1855.70
• IUPAC Name: ethyl 1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]imidazo[1,5-a]pyridine-3-carboxylate;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-(imidazo[1,2-a]pyridin-5-ylmethyl)benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-oxo-1H-quinolin-4-yl)methyl]benzo[h]quinazolin-4-one
• SMILES: CCOC(=O)c1nc(Cc2cc3c(=O)n([C@H]4CCOC[C@@H]4O)cnc3c3ccccc23)c2ccccn12.O=c1c2cc(Cc3cccc4nccn34)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O.O=c1c2cc(Cc3cnc(N4CCOCC4)s3)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O.O=c1cc(Cc2cc3c(=O)n([C@H]4CCOC[C@@H]4O)cnc3c3ccccc23)c2ccccc2[nH]1
• InChI: InChI=1S/C28H26N4O5.C27H23N3O4.C25H26N4O4S.C25H22N4O3/c1-2-37-28(35)26-30-21(22-9-5-6-11-31(22)26)14-17-13-20-25(19-8-4-3-7-18(17)19)29-16-32(27(20)34)23-10-12-36-15-24(23)33;31-24-14-34-10-9-23(24)30-15-28-26-20-7-2-1-5-18(20)16(12-21(26)27(30)33)11-17-13-25(32)29-22-8-4-3-6-19(17)22;30-22-14-33-8-5-21(22)29-15-27-23-19-4-2-1-3-18(19)16(12-20(23)24(29)31)11-17-13-26-25(34-17)28-6-9-32-10-7-28;30-22-14-32-11-8-21(22)29-15-27-24-19-6-2-1-5-18(19)16(13-20(24)25(29)31)12-17-4-3-7-23-26-9-10-28(17)23/h3-9,11,13,16,23-24,33H,2,10,12,14-15H2,1H3;1-8,12-13,15,23-24,31H,9-11,14H2,(H,29,32);1-4,12-13,15,21-22,30H,5-11,14H2;1-7,9-10,13,15,21-22,30H,8,11-12,14H2/t2*23-,24-;2*21-,22-/m0000/s1
• InChIKey: JBXNZSXACKXJQY-JFJHWREQSA-N
• XLogP: 12.46
• TPSA: 376.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 15
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1857.09
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl 1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]imidazo[1,5-a]pyridine-3-carboxylate;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-(imidazo[1,2-a]pyridin-5-ylmethyl)benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-oxo-1H-quinolin-4-yl)methyl]benzo[h]quinazolin-4-one?

The IUPAC name of Ethyl 1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]imidazo[1,5-a]pyridine-3-carboxylate;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-(imidazo[1,2-a]pyridin-5-ylmethyl)benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-oxo-1H-quinolin-4-yl)methyl]benzo[h]quinazolin-4-one (CID 158871666) is ethyl 1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]imidazo[1,5-a]pyridine-3-carboxylate;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-(imidazo[1,2-a]pyridin-5-ylmethyl)benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-oxo-1H-quinolin-4-yl)methyl]benzo[h]quinazolin-4-one.

What is the SMILES notation for Ethyl 1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]imidazo[1,5-a]pyridine-3-carboxylate;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-(imidazo[1,2-a]pyridin-5-ylmethyl)benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-oxo-1H-quinolin-4-yl)methyl]benzo[h]quinazolin-4-one?

The canonical SMILES for Ethyl 1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]imidazo[1,5-a]pyridine-3-carboxylate;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-(imidazo[1,2-a]pyridin-5-ylmethyl)benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-oxo-1H-quinolin-4-yl)methyl]benzo[h]quinazolin-4-one is CCOC(=O)c1nc(Cc2cc3c(=O)n([C@H]4CCOC[C@@H]4O)cnc3c3ccccc23)c2ccccn12.O=c1c2cc(Cc3cccc4nccn34)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O.O=c1c2cc(Cc3cnc(N4CCOCC4)s3)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O.O=c1cc(Cc2cc3c(=O)n([C@H]4CCOC[C@@H]4O)cnc3c3ccccc23)c2ccccc2[nH]1.

What is the InChIKey of Ethyl 1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]imidazo[1,5-a]pyridine-3-carboxylate;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-(imidazo[1,2-a]pyridin-5-ylmethyl)benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-oxo-1H-quinolin-4-yl)methyl]benzo[h]quinazolin-4-one?

The InChIKey is JBXNZSXACKXJQY-JFJHWREQSA-N. The full InChI is InChI=1S/C28H26N4O5.C27H23N3O4.C25H26N4O4S.C25H22N4O3/c1-2-37-28(35)26-30-21(22-9-5-6-11-31(22)26)14-17-13-20-25(19-8-4-3-7-18(17)19)29-16-32(27(20)34)23-10-12-36-15-24(23)33;31-24-14-34-10-9-23(24)30-15-28-26-20-7-2-1-5-18(20)16(12-21(26)27(30)33)11-17-13-25(32)29-22-8-4-3-6-19(17)22;30-22-14-33-8-5-21(22)29-15-27-23-19-4-2-1-3-18(19)16(12-20(23)24(29)31)11-17-13-26-25(34-17)28-6-9-32-10-7-28;30-22-14-32-11-8-21(22)29-15-27-24-19-6-2-1-5-18(19)16(13-20(24)25(29)31)12-17-4-3-7-23-26-9-10-28(17)23/h3-9,11,13,16,23-24,33H,2,10,12,14-15H2,1H3;1-8,12-13,15,23-24,31H,9-11,14H2,(H,29,32);1-4,12-13,15,21-22,30H,5-11,14H2;1-7,9-10,13,15,21-22,30H,8,11-12,14H2/t2*23-,24-;2*21-,22-/m0000/s1.

What are the key properties of Ethyl 1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]imidazo[1,5-a]pyridine-3-carboxylate;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-(imidazo[1,2-a]pyridin-5-ylmethyl)benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-oxo-1H-quinolin-4-yl)methyl]benzo[h]quinazolin-4-one?

Ethyl 1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]imidazo[1,5-a]pyridine-3-carboxylate;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-(imidazo[1,2-a]pyridin-5-ylmethyl)benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-oxo-1H-quinolin-4-yl)methyl]benzo[h]quinazolin-4-one has a molecular weight of 1857.09 g/mol, XLogP of 12.46, 15 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]imidazo[1,5-a]pyridine-3-carboxylate;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-(imidazo[1,2-a]pyridin-5-ylmethyl)benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-oxo-1H-quinolin-4-yl)methyl]benzo[h]quinazolin-4-one is sourced from PubChem (CID 158871666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158871666 — identifiers, structure, computed properties (public domain)

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