(6aS)-2-methyl-3-[5-[4-(4-methylphenoxy)-3-nitrophenoxy]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C31H33N3O6 — CID 90345629

About (6aS)-2-methyl-3-[5-[4-(4-methylphenoxy)-3-nitrophenoxy]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-2-methyl-3-[5-[4-(4-methylphenoxy)-3-nitrophenoxy]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 90345629) has the molecular formula C31H33N3O6 and a molecular weight of 543.62 g/mol. Its IUPAC name is (6aS)-2-methyl-3-[5-[4-(4-methylphenoxy)-3-nitrophenoxy]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-2-methyl-3-[5-[4-(4-methylphenoxy)-3-nitrophenoxy]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 90345629
• Molecular Formula: C31H33N3O6
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.24
• IUPAC Name: (6aS)-2-methyl-3-[5-[4-(4-methylphenoxy)-3-nitrophenoxy]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: Cc1ccc(Oc2ccc(OCCCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)cc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C31H33N3O6/c1-21-8-10-24(11-9-21)40-29-13-12-25(18-28(29)34(36)37)38-15-4-3-5-16-39-30-19-27-26(17-22(30)2)31(35)33-14-6-7-23(33)20-32-27/h8-13,17-20,23H,3-7,14-16H2,1-2H3/t23-/m0/s1
• InChIKey: BZGJJHOSGAQONO-QHCPKHFHSA-N
• XLogP: 6.95
• TPSA: 103.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-2-methyl-3-[5-[4-(4-methylphenoxy)-3-nitrophenoxy]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-2-methyl-3-[5-[4-(4-methylphenoxy)-3-nitrophenoxy]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 90345629) is (6aS)-2-methyl-3-[5-[4-(4-methylphenoxy)-3-nitrophenoxy]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-2-methyl-3-[5-[4-(4-methylphenoxy)-3-nitrophenoxy]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-2-methyl-3-[5-[4-(4-methylphenoxy)-3-nitrophenoxy]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is Cc1ccc(Oc2ccc(OCCCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)cc2[N+](=O)[O-])cc1.

What is the InChIKey of (6aS)-2-methyl-3-[5-[4-(4-methylphenoxy)-3-nitrophenoxy]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is BZGJJHOSGAQONO-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H33N3O6/c1-21-8-10-24(11-9-21)40-29-13-12-25(18-28(29)34(36)37)38-15-4-3-5-16-39-30-19-27-26(17-22(30)2)31(35)33-14-6-7-23(33)20-32-27/h8-13,17-20,23H,3-7,14-16H2,1-2H3/t23-/m0/s1.

What are the key properties of (6aS)-2-methyl-3-[5-[4-(4-methylphenoxy)-3-nitrophenoxy]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-2-methyl-3-[5-[4-(4-methylphenoxy)-3-nitrophenoxy]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 543.62 g/mol, XLogP of 6.95, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-2-methyl-3-[5-[4-(4-methylphenoxy)-3-nitrophenoxy]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 90345629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).