(6aS)-2-methoxy-3-(3-methoxypropoxy)-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C28H34N4O4 — CID 123780769

About (6aS)-2-methoxy-3-(3-methoxypropoxy)-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-2-methoxy-3-(3-methoxypropoxy)-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 123780769) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is (6aS)-2-methoxy-3-(3-methoxypropoxy)-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-2-methoxy-3-(3-methoxypropoxy)-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 123780769
• Molecular Formula: C28H34N4O4
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.26
• IUPAC Name: (6aS)-2-methoxy-3-(3-methoxypropoxy)-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COCCCOc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(N4CCN(C)CC4)cc3)C[C@H]1C=N2
• InChI: InChI=1S/C28H34N4O4/c1-30-9-11-31(12-10-30)22-7-5-20(6-8-22)21-15-23-18-29-25-17-27(36-14-4-13-34-2)26(35-3)16-24(25)28(33)32(23)19-21/h5-8,16-19,23H,4,9-15H2,1-3H3/t23-/m0/s1
• InChIKey: IWSVZVAKKYZNEE-QHCPKHFHSA-N
• XLogP: 3.83
• TPSA: 66.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-2-methoxy-3-(3-methoxypropoxy)-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-2-methoxy-3-(3-methoxypropoxy)-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 123780769) is (6aS)-2-methoxy-3-(3-methoxypropoxy)-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-2-methoxy-3-(3-methoxypropoxy)-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-2-methoxy-3-(3-methoxypropoxy)-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COCCCOc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(N4CCN(C)CC4)cc3)C[C@H]1C=N2.

What is the InChIKey of (6aS)-2-methoxy-3-(3-methoxypropoxy)-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is IWSVZVAKKYZNEE-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-30-9-11-31(12-10-30)22-7-5-20(6-8-22)21-15-23-18-29-25-17-27(36-14-4-13-34-2)26(35-3)16-24(25)28(33)32(23)19-21/h5-8,16-19,23H,4,9-15H2,1-3H3/t23-/m0/s1.

What are the key properties of (6aS)-2-methoxy-3-(3-methoxypropoxy)-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-2-methoxy-3-(3-methoxypropoxy)-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 490.60 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-2-methoxy-3-(3-methoxypropoxy)-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 123780769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).