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

IUPACethyl 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
SMILESCCOC(=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
InChIInChI=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
InChIKeyJBXNZSXACKXJQY-JFJHWREQSA-N
MW1857.09 g/mol
LogP12.46
Rot. Bonds15

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 Nameethyl 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 CID158871666
Molecular FormulaC105H97N15O16S
Molecular Weight1857.09 g/mol
Exact Mass1855.70
IUPAC Nameethyl 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
SMILESCCOC(=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
InChIInChI=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
InChIKeyJBXNZSXACKXJQY-JFJHWREQSA-N
XLogP12.46
TPSA376.52 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds15
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001857.09
LogP ≤ 512.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).