(6aS)-2-methoxy-3-[3-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C38H41N5O4 — CID 46890229

About (6aS)-2-methoxy-3-[3-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-2-methoxy-3-[3-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 46890229) has the molecular formula C38H41N5O4 and a molecular weight of 631.78 g/mol. Its IUPAC name is (6aS)-2-methoxy-3-[3-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-2-methoxy-3-[3-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 46890229
• Molecular Formula: C38H41N5O4
• Molecular Weight: 631.78 g/mol
• Exact Mass: 631.32
• IUPAC Name: (6aS)-2-methoxy-3-[3-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1cc2c(cc1OCCCN1CCN(C(=O)c3ccccc3NCc3ccc4ccccc4c3)CC1)N=C[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C38H41N5O4/c1-46-35-23-32-34(40-26-30-10-6-16-43(30)38(32)45)24-36(35)47-21-7-15-41-17-19-42(20-18-41)37(44)31-11-4-5-12-33(31)39-25-27-13-14-28-8-2-3-9-29(28)22-27/h2-5,8-9,11-14,22-24,26,30,39H,6-7,10,15-21,25H2,1H3/t30-/m0/s1
• InChIKey: BCFJYKHFHKDCKL-PMERELPUSA-N
• XLogP: 6.01
• TPSA: 86.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.78
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[3-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-2-methoxy-3-[3-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 46890229) is (6aS)-2-methoxy-3-[3-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

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

The canonical SMILES for (6aS)-2-methoxy-3-[3-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCN1CCN(C(=O)c3ccccc3NCc3ccc4ccccc4c3)CC1)N=C[C@@H]1CCCN1C2=O.

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

The InChIKey is BCFJYKHFHKDCKL-PMERELPUSA-N. The full InChI is InChI=1S/C38H41N5O4/c1-46-35-23-32-34(40-26-30-10-6-16-43(30)38(32)45)24-36(35)47-21-7-15-41-17-19-42(20-18-41)37(44)31-11-4-5-12-33(31)39-25-27-13-14-28-8-2-3-9-29(28)22-27/h2-5,8-9,11-14,22-24,26,30,39H,6-7,10,15-21,25H2,1H3/t30-/m0/s1.

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

(6aS)-2-methoxy-3-[3-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 631.78 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-2-methoxy-3-[3-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 46890229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).