6-[(2-chloro-4-pyridinyl)methyl]-3-[(3S,4S)-4-hydroxyoxan-3-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;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyridin-4-ylphenyl)methyl]benzo[h]quinazolin-4-one

C112H101ClN14O12 — CID 161461738

IUPAC6-[(2-chloro-4-pyridinyl)methyl]-3-[(3S,4S)-4-hydroxyoxan-3-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;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyridin-4-ylphenyl)methyl]benzo[h]quinazolin-4-one
SMILESCN(C)c1ccc(-c2ccc(Cc3cc4c(=O)n([C@H]5CCOC[C@@H]5O)cnc4c4ccccc34)cn2)cc1.Cc1ccc(-c2ccc(Cc3cc4c(=O)n([C@H]5COCC[C@@H]5O)cnc4c4ccccc34)cn2)cn1.O=c1c2cc(Cc3ccc(-c4ccncc4)cc3)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O.O=c1c2cc(Cc3ccnc(Cl)c3)c3ccccc3c2ncn1[C@H]1COCC[C@@H]1O
InChIInChI=1S/C31H30N4O3.C29H26N4O3.C29H25N3O3.C23H20ClN3O3/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;1-18-6-8-20(15-30-18)25-9-7-19(14-31-25)12-21-13-24-28(23-5-3-2-4-22(21)23)32-17-33(29(24)35)26-16-36-11-10-27(26)34;33-27-17-35-14-11-26(27)32-18-31-28-24-4-2-1-3-23(24)22(16-25(28)29(32)34)15-19-5-7-20(8-6-19)21-9-12-30-13-10-21;24-21-10-14(5-7-25-21)9-15-11-18-22(17-4-2-1-3-16(15)17)26-13-27(23(18)29)19-12-30-8-6-20(19)28/h3-12,16-17,19,28-29,36H,13-15,18H2,1-2H3;2-9,13-15,17,26-27,34H,10-12,16H2,1H3;1-10,12-13,16,18,26-27,33H,11,14-15,17H2;1-5,7,10-11,13,19-20,28H,6,8-9,12H2/t28-,29-;2*26-,27-;19-,20-/m0000/s1
InChIKeyWBXDMFFHLRRXDE-XEBZGBIQSA-N
MW1870.58 g/mol
LogP16.86
Rot. Bonds16

About 6-[(2-chloro-4-pyridinyl)methyl]-3-[(3S,4S)-4-hydroxyoxan-3-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;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyridin-4-ylphenyl)methyl]benzo[h]quinazolin-4-one

6-[(2-chloro-4-pyridinyl)methyl]-3-[(3S,4S)-4-hydroxyoxan-3-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;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyridin-4-ylphenyl)methyl]benzo[h]quinazolin-4-one (PubChem CID 161461738) has the molecular formula C112H101ClN14O12 and a molecular weight of 1870.58 g/mol. Its IUPAC name is 6-[(2-chloro-4-pyridinyl)methyl]-3-[(3S,4S)-4-hydroxyoxan-3-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;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyridin-4-ylphenyl)methyl]benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name6-[(2-chloro-4-pyridinyl)methyl]-3-[(3S,4S)-4-hydroxyoxan-3-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;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyridin-4-ylphenyl)methyl]benzo[h]quinazolin-4-one
PubChem CID161461738
Molecular FormulaC112H101ClN14O12
Molecular Weight1870.58 g/mol
Exact Mass1868.74
IUPAC Name6-[(2-chloro-4-pyridinyl)methyl]-3-[(3S,4S)-4-hydroxyoxan-3-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;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyridin-4-ylphenyl)methyl]benzo[h]quinazolin-4-one
SMILESCN(C)c1ccc(-c2ccc(Cc3cc4c(=O)n([C@H]5CCOC[C@@H]5O)cnc4c4ccccc34)cn2)cc1.Cc1ccc(-c2ccc(Cc3cc4c(=O)n([C@H]5COCC[C@@H]5O)cnc4c4ccccc34)cn2)cn1.O=c1c2cc(Cc3ccc(-c4ccncc4)cc3)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O.O=c1c2cc(Cc3ccnc(Cl)c3)c3ccccc3c2ncn1[C@H]1COCC[C@@H]1O
InChIInChI=1S/C31H30N4O3.C29H26N4O3.C29H25N3O3.C23H20ClN3O3/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;1-18-6-8-20(15-30-18)25-9-7-19(14-31-25)12-21-13-24-28(23-5-3-2-4-22(21)23)32-17-33(29(24)35)26-16-36-11-10-27(26)34;33-27-17-35-14-11-26(27)32-18-31-28-24-4-2-1-3-23(24)22(16-25(28)29(32)34)15-19-5-7-20(8-6-19)21-9-12-30-13-10-21;24-21-10-14(5-7-25-21)9-15-11-18-22(17-4-2-1-3-16(15)17)26-13-27(23(18)29)19-12-30-8-6-20(19)28/h3-12,16-17,19,28-29,36H,13-15,18H2,1-2H3;2-9,13-15,17,26-27,34H,10-12,16H2,1H3;1-10,12-13,16,18,26-27,33H,11,14-15,17H2;1-5,7,10-11,13,19-20,28H,6,8-9,12H2/t28-,29-;2*26-,27-;19-,20-/m0000/s1
InChIKeyWBXDMFFHLRRXDE-XEBZGBIQSA-N
XLogP16.86
TPSA325.09 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds16
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001870.58
LogP ≤ 516.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-[(2-chloro-4-pyridinyl)methyl]-3-[(3S,4S)-4-hydroxyoxan-3-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;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyridin-4-ylphenyl)methyl]benzo[h]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 51001260
6-[(6-chloro-3-pyridinyl)methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one
CID 75598971
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
CID 46208389
6-[(6-fluoro-3-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 67969952
6-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 51000939
6-[[6-(fluoromethyl)-3-pyridinyl]methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one
CID 75599103
6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
CID 46208126
6-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one
CID 53260278
6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[2,3-h]quinazolin-4-one
CID 53260770
6-[(6-chloro-3-pyridinyl)methyl]-3-(2-hydroxycyclohexyl)pyrido[3,4-h]quinazolin-4-one
CID 75995416
3-[(1S,2S)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]quinazolin-4-one
CID 135309428
8-chloro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-6-[[6-(1-methyltriazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one
CID 159786853

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-4-pyridinyl)methyl]-3-[(3S,4S)-4-hydroxyoxan-3-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;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyridin-4-ylphenyl)methyl]benzo[h]quinazolin-4-one?
The IUPAC name of 6-[(2-chloro-4-pyridinyl)methyl]-3-[(3S,4S)-4-hydroxyoxan-3-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;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyridin-4-ylphenyl)methyl]benzo[h]quinazolin-4-one (CID 161461738) is 6-[(2-chloro-4-pyridinyl)methyl]-3-[(3S,4S)-4-hydroxyoxan-3-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;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyridin-4-ylphenyl)methyl]benzo[h]quinazolin-4-one.
What is the SMILES notation for 6-[(2-chloro-4-pyridinyl)methyl]-3-[(3S,4S)-4-hydroxyoxan-3-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;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyridin-4-ylphenyl)methyl]benzo[h]quinazolin-4-one?
The canonical SMILES for 6-[(2-chloro-4-pyridinyl)methyl]-3-[(3S,4S)-4-hydroxyoxan-3-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;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyridin-4-ylphenyl)methyl]benzo[h]quinazolin-4-one is CN(C)c1ccc(-c2ccc(Cc3cc4c(=O)n([C@H]5CCOC[C@@H]5O)cnc4c4ccccc34)cn2)cc1.Cc1ccc(-c2ccc(Cc3cc4c(=O)n([C@H]5COCC[C@@H]5O)cnc4c4ccccc34)cn2)cn1.O=c1c2cc(Cc3ccc(-c4ccncc4)cc3)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O.O=c1c2cc(Cc3ccnc(Cl)c3)c3ccccc3c2ncn1[C@H]1COCC[C@@H]1O.
What is the InChIKey of 6-[(2-chloro-4-pyridinyl)methyl]-3-[(3S,4S)-4-hydroxyoxan-3-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;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyridin-4-ylphenyl)methyl]benzo[h]quinazolin-4-one?
The InChIKey is WBXDMFFHLRRXDE-XEBZGBIQSA-N. The full InChI is InChI=1S/C31H30N4O3.C29H26N4O3.C29H25N3O3.C23H20ClN3O3/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;1-18-6-8-20(15-30-18)25-9-7-19(14-31-25)12-21-13-24-28(23-5-3-2-4-22(21)23)32-17-33(29(24)35)26-16-36-11-10-27(26)34;33-27-17-35-14-11-26(27)32-18-31-28-24-4-2-1-3-23(24)22(16-25(28)29(32)34)15-19-5-7-20(8-6-19)21-9-12-30-13-10-21;24-21-10-14(5-7-25-21)9-15-11-18-22(17-4-2-1-3-16(15)17)26-13-27(23(18)29)19-12-30-8-6-20(19)28/h3-12,16-17,19,28-29,36H,13-15,18H2,1-2H3;2-9,13-15,17,26-27,34H,10-12,16H2,1H3;1-10,12-13,16,18,26-27,33H,11,14-15,17H2;1-5,7,10-11,13,19-20,28H,6,8-9,12H2/t28-,29-;2*26-,27-;19-,20-/m0000/s1.
What are the key properties of 6-[(2-chloro-4-pyridinyl)methyl]-3-[(3S,4S)-4-hydroxyoxan-3-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;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyridin-4-ylphenyl)methyl]benzo[h]quinazolin-4-one?
6-[(2-chloro-4-pyridinyl)methyl]-3-[(3S,4S)-4-hydroxyoxan-3-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;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyridin-4-ylphenyl)methyl]benzo[h]quinazolin-4-one has a molecular weight of 1870.58 g/mol, XLogP of 16.86, 16 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-4-pyridinyl)methyl]-3-[(3S,4S)-4-hydroxyoxan-3-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;3-[(3S,4S)-4-hydroxyoxan-3-yl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one;3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(4-pyridin-4-ylphenyl)methyl]benzo[h]quinazolin-4-one is sourced from PubChem (CID 161461738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).