3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;6-methoxy-4-[4-(2-methylbutan-2-yl)piperazin-1-yl]-7-sulfanyloxyquinazoline

C31H40N6O5S — CID 143858865

About 3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;6-methoxy-4-[4-(2-methylbutan-2-yl)piperazin-1-yl]-7-sulfanyloxyquinazoline

3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;6-methoxy-4-[4-(2-methylbutan-2-yl)piperazin-1-yl]-7-sulfanyloxyquinazoline (PubChem CID 143858865) has the molecular formula C31H40N6O5S and a molecular weight of 608.77 g/mol. Its IUPAC name is 3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;6-methoxy-4-[4-(2-methylbutan-2-yl)piperazin-1-yl]-7-sulfanyloxyquinazoline.

Molecular Properties

• Compound Name: 3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;6-methoxy-4-[4-(2-methylbutan-2-yl)piperazin-1-yl]-7-sulfanyloxyquinazoline
• PubChem CID: 143858865
• Molecular Formula: C31H40N6O5S
• Molecular Weight: 608.77 g/mol
• Exact Mass: 608.28
• IUPAC Name: 3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;6-methoxy-4-[4-(2-methylbutan-2-yl)piperazin-1-yl]-7-sulfanyloxyquinazoline
• SMILES: CCC(C)(C)N1CCN(c2ncnc3cc(OS)c(OC)cc23)CC1.COc1cc2c(cc1O)N=CC1CCCN1C2=O
• InChI: InChI=1S/C18H26N4O2S.C13H14N2O3/c1-5-18(2,3)22-8-6-21(7-9-22)17-13-10-15(23-4)16(24-25)11-14(13)19-12-20-17;1-18-12-5-9-10(6-11(12)16)14-7-8-3-2-4-15(8)13(9)17/h10-12,25H,5-9H2,1-4H3;5-8,16H,2-4H2,1H3
• InChIKey: SIAQABPVQAAEIR-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 112.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.77
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;6-methoxy-4-[4-(2-methylbutan-2-yl)piperazin-1-yl]-7-sulfanyloxyquinazoline?

The IUPAC name of 3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;6-methoxy-4-[4-(2-methylbutan-2-yl)piperazin-1-yl]-7-sulfanyloxyquinazoline (CID 143858865) is 3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;6-methoxy-4-[4-(2-methylbutan-2-yl)piperazin-1-yl]-7-sulfanyloxyquinazoline.

What is the SMILES notation for 3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;6-methoxy-4-[4-(2-methylbutan-2-yl)piperazin-1-yl]-7-sulfanyloxyquinazoline?

The canonical SMILES for 3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;6-methoxy-4-[4-(2-methylbutan-2-yl)piperazin-1-yl]-7-sulfanyloxyquinazoline is CCC(C)(C)N1CCN(c2ncnc3cc(OS)c(OC)cc23)CC1.COc1cc2c(cc1O)N=CC1CCCN1C2=O.

What is the InChIKey of 3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;6-methoxy-4-[4-(2-methylbutan-2-yl)piperazin-1-yl]-7-sulfanyloxyquinazoline?

The InChIKey is SIAQABPVQAAEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S.C13H14N2O3/c1-5-18(2,3)22-8-6-21(7-9-22)17-13-10-15(23-4)16(24-25)11-14(13)19-12-20-17;1-18-12-5-9-10(6-11(12)16)14-7-8-3-2-4-15(8)13(9)17/h10-12,25H,5-9H2,1-4H3;5-8,16H,2-4H2,1H3.

What are the key properties of 3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;6-methoxy-4-[4-(2-methylbutan-2-yl)piperazin-1-yl]-7-sulfanyloxyquinazoline?

3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;6-methoxy-4-[4-(2-methylbutan-2-yl)piperazin-1-yl]-7-sulfanyloxyquinazoline has a molecular weight of 608.77 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;6-methoxy-4-[4-(2-methylbutan-2-yl)piperazin-1-yl]-7-sulfanyloxyquinazoline is sourced from PubChem (CID 143858865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).