N-[2-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-9-oxo-10H-acridine-4-carboxamide;methane

C30H30N4O5 — CID 161360995

About N-[2-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-9-oxo-10H-acridine-4-carboxamide;methane

N-[2-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-9-oxo-10H-acridine-4-carboxamide;methane (PubChem CID 161360995) has the molecular formula C30H30N4O5 and a molecular weight of 526.59 g/mol. Its IUPAC name is N-[2-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-9-oxo-10H-acridine-4-carboxamide;methane.

Molecular Properties

• Compound Name: N-[2-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-9-oxo-10H-acridine-4-carboxamide;methane
• PubChem CID: 161360995
• Molecular Formula: C30H30N4O5
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.22
• IUPAC Name: N-[2-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-9-oxo-10H-acridine-4-carboxamide;methane
• SMILES: C.COc1cc2c(cc1OCCNC(=O)c1cccc3c(=O)c4ccccc4[nH]c13)N=C[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C29H26N4O5.CH4/c1-37-24-14-21-23(31-16-17-6-5-12-33(17)29(21)36)15-25(24)38-13-11-30-28(35)20-9-4-8-19-26(20)32-22-10-3-2-7-18(22)27(19)34;/h2-4,7-10,14-17H,5-6,11-13H2,1H3,(H,30,35)(H,32,34);1H4/t17-;/m0./s1
• InChIKey: VPEAKYYJIYLLDD-LMOVPXPDSA-N
• XLogP: 4.46
• TPSA: 113.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-9-oxo-10H-acridine-4-carboxamide;methane?

The IUPAC name of N-[2-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-9-oxo-10H-acridine-4-carboxamide;methane (CID 161360995) is N-[2-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-9-oxo-10H-acridine-4-carboxamide;methane.

What is the SMILES notation for N-[2-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-9-oxo-10H-acridine-4-carboxamide;methane?

The canonical SMILES for N-[2-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-9-oxo-10H-acridine-4-carboxamide;methane is C.COc1cc2c(cc1OCCNC(=O)c1cccc3c(=O)c4ccccc4[nH]c13)N=C[C@@H]1CCCN1C2=O.

What is the InChIKey of N-[2-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-9-oxo-10H-acridine-4-carboxamide;methane?

The InChIKey is VPEAKYYJIYLLDD-LMOVPXPDSA-N. The full InChI is InChI=1S/C29H26N4O5.CH4/c1-37-24-14-21-23(31-16-17-6-5-12-33(17)29(21)36)15-25(24)38-13-11-30-28(35)20-9-4-8-19-26(20)32-22-10-3-2-7-18(22)27(19)34;/h2-4,7-10,14-17H,5-6,11-13H2,1H3,(H,30,35)(H,32,34);1H4/t17-;/m0./s1.

What are the key properties of N-[2-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-9-oxo-10H-acridine-4-carboxamide;methane?

N-[2-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-9-oxo-10H-acridine-4-carboxamide;methane has a molecular weight of 526.59 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-9-oxo-10H-acridine-4-carboxamide;methane is sourced from PubChem (CID 161360995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).