2-methoxy-3-[1-[3-(4-methoxyphenyl)-2-methyl-4-oxoquinazolin-6-yl]oxypropan-2-yloxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C32H32N4O6 — CID 91228908

About 2-methoxy-3-[1-[3-(4-methoxyphenyl)-2-methyl-4-oxoquinazolin-6-yl]oxypropan-2-yloxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

2-methoxy-3-[1-[3-(4-methoxyphenyl)-2-methyl-4-oxoquinazolin-6-yl]oxypropan-2-yloxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 91228908) has the molecular formula C32H32N4O6 and a molecular weight of 568.63 g/mol. Its IUPAC name is 2-methoxy-3-[1-[3-(4-methoxyphenyl)-2-methyl-4-oxoquinazolin-6-yl]oxypropan-2-yloxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: 2-methoxy-3-[1-[3-(4-methoxyphenyl)-2-methyl-4-oxoquinazolin-6-yl]oxypropan-2-yloxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 91228908
• Molecular Formula: C32H32N4O6
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.23
• IUPAC Name: 2-methoxy-3-[1-[3-(4-methoxyphenyl)-2-methyl-4-oxoquinazolin-6-yl]oxypropan-2-yloxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1ccc(-n2c(C)nc3ccc(OCC(C)Oc4cc5c(cc4OC)C(=O)N4CCCC4C=N5)cc3c2=O)cc1
• InChI: InChI=1S/C32H32N4O6/c1-19(42-30-16-28-26(15-29(30)40-4)31(37)35-13-5-6-22(35)17-33-28)18-41-24-11-12-27-25(14-24)32(38)36(20(2)34-27)21-7-9-23(39-3)10-8-21/h7-12,14-17,19,22H,5-6,13,18H2,1-4H3
• InChIKey: BJLSEQFPRPQQBC-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 104.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[1-[3-(4-methoxyphenyl)-2-methyl-4-oxoquinazolin-6-yl]oxypropan-2-yloxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of 2-methoxy-3-[1-[3-(4-methoxyphenyl)-2-methyl-4-oxoquinazolin-6-yl]oxypropan-2-yloxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 91228908) is 2-methoxy-3-[1-[3-(4-methoxyphenyl)-2-methyl-4-oxoquinazolin-6-yl]oxypropan-2-yloxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for 2-methoxy-3-[1-[3-(4-methoxyphenyl)-2-methyl-4-oxoquinazolin-6-yl]oxypropan-2-yloxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for 2-methoxy-3-[1-[3-(4-methoxyphenyl)-2-methyl-4-oxoquinazolin-6-yl]oxypropan-2-yloxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1ccc(-n2c(C)nc3ccc(OCC(C)Oc4cc5c(cc4OC)C(=O)N4CCCC4C=N5)cc3c2=O)cc1.

What is the InChIKey of 2-methoxy-3-[1-[3-(4-methoxyphenyl)-2-methyl-4-oxoquinazolin-6-yl]oxypropan-2-yloxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is BJLSEQFPRPQQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O6/c1-19(42-30-16-28-26(15-29(30)40-4)31(37)35-13-5-6-22(35)17-33-28)18-41-24-11-12-27-25(14-24)32(38)36(20(2)34-27)21-7-9-23(39-3)10-8-21/h7-12,14-17,19,22H,5-6,13,18H2,1-4H3.

What are the key properties of 2-methoxy-3-[1-[3-(4-methoxyphenyl)-2-methyl-4-oxoquinazolin-6-yl]oxypropan-2-yloxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

2-methoxy-3-[1-[3-(4-methoxyphenyl)-2-methyl-4-oxoquinazolin-6-yl]oxypropan-2-yloxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 568.63 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-3-[1-[3-(4-methoxyphenyl)-2-methyl-4-oxoquinazolin-6-yl]oxypropan-2-yloxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 91228908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).