(6aS)-3-[[4-[3-amino-4-(3-methoxy-4,5-dimethylphenoxy)benzoyl]piperazin-1-yl]methoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C34H39N5O5 — CID 90345661

About (6aS)-3-[[4-[3-amino-4-(3-methoxy-4,5-dimethylphenoxy)benzoyl]piperazin-1-yl]methoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[[4-[3-amino-4-(3-methoxy-4,5-dimethylphenoxy)benzoyl]piperazin-1-yl]methoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 90345661) has the molecular formula C34H39N5O5 and a molecular weight of 597.72 g/mol. Its IUPAC name is (6aS)-3-[[4-[3-amino-4-(3-methoxy-4,5-dimethylphenoxy)benzoyl]piperazin-1-yl]methoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-3-[[4-[3-amino-4-(3-methoxy-4,5-dimethylphenoxy)benzoyl]piperazin-1-yl]methoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 90345661
• Molecular Formula: C34H39N5O5
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.30
• IUPAC Name: (6aS)-3-[[4-[3-amino-4-(3-methoxy-4,5-dimethylphenoxy)benzoyl]piperazin-1-yl]methoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1cc(Oc2ccc(C(=O)N3CCN(COc4cc5c(cc4C)C(=O)N4CCC[C@H]4C=N5)CC3)cc2N)cc(C)c1C
• InChI: InChI=1S/C34H39N5O5/c1-21-14-26(17-32(42-4)23(21)3)44-30-8-7-24(16-28(30)35)33(40)38-12-10-37(11-13-38)20-43-31-18-29-27(15-22(31)2)34(41)39-9-5-6-25(39)19-36-29/h7-8,14-19,25H,5-6,9-13,20,35H2,1-4H3/t25-/m0/s1
• InChIKey: OBOJKRASTKZGMT-VWLOTQADSA-N
• XLogP: 5.11
• TPSA: 109.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[[4-[3-amino-4-(3-methoxy-4,5-dimethylphenoxy)benzoyl]piperazin-1-yl]methoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-3-[[4-[3-amino-4-(3-methoxy-4,5-dimethylphenoxy)benzoyl]piperazin-1-yl]methoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 90345661) is (6aS)-3-[[4-[3-amino-4-(3-methoxy-4,5-dimethylphenoxy)benzoyl]piperazin-1-yl]methoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-3-[[4-[3-amino-4-(3-methoxy-4,5-dimethylphenoxy)benzoyl]piperazin-1-yl]methoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-3-[[4-[3-amino-4-(3-methoxy-4,5-dimethylphenoxy)benzoyl]piperazin-1-yl]methoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc(Oc2ccc(C(=O)N3CCN(COc4cc5c(cc4C)C(=O)N4CCC[C@H]4C=N5)CC3)cc2N)cc(C)c1C.

What is the InChIKey of (6aS)-3-[[4-[3-amino-4-(3-methoxy-4,5-dimethylphenoxy)benzoyl]piperazin-1-yl]methoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is OBOJKRASTKZGMT-VWLOTQADSA-N. The full InChI is InChI=1S/C34H39N5O5/c1-21-14-26(17-32(42-4)23(21)3)44-30-8-7-24(16-28(30)35)33(40)38-12-10-37(11-13-38)20-43-31-18-29-27(15-22(31)2)34(41)39-9-5-6-25(39)19-36-29/h7-8,14-19,25H,5-6,9-13,20,35H2,1-4H3/t25-/m0/s1.

What are the key properties of (6aS)-3-[[4-[3-amino-4-(3-methoxy-4,5-dimethylphenoxy)benzoyl]piperazin-1-yl]methoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-3-[[4-[3-amino-4-(3-methoxy-4,5-dimethylphenoxy)benzoyl]piperazin-1-yl]methoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 597.72 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[[4-[3-amino-4-(3-methoxy-4,5-dimethylphenoxy)benzoyl]piperazin-1-yl]methoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 90345661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).