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

C40H51N5O7 — CID 46890225

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

(6aS)-2-methoxy-3-[6-[4-[2-[(3,4,5-trimethoxyphenyl)methylamino]benzoyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 46890225) has the molecular formula C40H51N5O7 and a molecular weight of 713.88 g/mol. Its IUPAC name is (6aS)-2-methoxy-3-[6-[4-[2-[(3,4,5-trimethoxyphenyl)methylamino]benzoyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-2-methoxy-3-[6-[4-[2-[(3,4,5-trimethoxyphenyl)methylamino]benzoyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 46890225
• Molecular Formula: C40H51N5O7
• Molecular Weight: 713.88 g/mol
• Exact Mass: 713.38
• IUPAC Name: (6aS)-2-methoxy-3-[6-[4-[2-[(3,4,5-trimethoxyphenyl)methylamino]benzoyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1cc2c(cc1OCCCCCCN1CCN(C(=O)c3ccccc3NCc3cc(OC)c(OC)c(OC)c3)CC1)N=C[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C40H51N5O7/c1-48-34-24-31-33(42-27-29-12-11-16-45(29)40(31)47)25-35(34)52-21-10-6-5-9-15-43-17-19-44(20-18-43)39(46)30-13-7-8-14-32(30)41-26-28-22-36(49-2)38(51-4)37(23-28)50-3/h7-8,13-14,22-25,27,29,41H,5-6,9-12,15-21,26H2,1-4H3/t29-/m0/s1
• InChIKey: BUYHLDWXPSOEMW-LJAQVGFWSA-N
• XLogP: 6.05
• TPSA: 114.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.88
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6aS)-2-methoxy-3-[6-[4-[2-[(3,4,5-trimethoxyphenyl)methylamino]benzoyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 46890225) is (6aS)-2-methoxy-3-[6-[4-[2-[(3,4,5-trimethoxyphenyl)methylamino]benzoyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

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

The canonical SMILES for (6aS)-2-methoxy-3-[6-[4-[2-[(3,4,5-trimethoxyphenyl)methylamino]benzoyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCCCCN1CCN(C(=O)c3ccccc3NCc3cc(OC)c(OC)c(OC)c3)CC1)N=C[C@@H]1CCCN1C2=O.

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

The InChIKey is BUYHLDWXPSOEMW-LJAQVGFWSA-N. The full InChI is InChI=1S/C40H51N5O7/c1-48-34-24-31-33(42-27-29-12-11-16-45(29)40(31)47)25-35(34)52-21-10-6-5-9-15-43-17-19-44(20-18-43)39(46)30-13-7-8-14-32(30)41-26-28-22-36(49-2)38(51-4)37(23-28)50-3/h7-8,13-14,22-25,27,29,41H,5-6,9-12,15-21,26H2,1-4H3/t29-/m0/s1.

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

(6aS)-2-methoxy-3-[6-[4-[2-[(3,4,5-trimethoxyphenyl)methylamino]benzoyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 713.88 g/mol, XLogP of 6.05, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-2-methoxy-3-[6-[4-[2-[(3,4,5-trimethoxyphenyl)methylamino]benzoyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 46890225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).