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

C29H26N4O4 — CID 11237253

IUPACN-[2-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]acridine-4-carboxamide
SMILESCOc1cc2c(cc1OCCNC(=O)c1cccc3cc4ccccc4nc13)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C29H26N4O4/c1-36-25-15-22-24(31-17-20-8-5-12-33(20)29(22)35)16-26(25)37-13-11-30-28(34)21-9-4-7-19-14-18-6-2-3-10-23(18)32-27(19)21/h2-4,6-7,9-10,14-17,20H,5,8,11-13H2,1H3,(H,30,34)/t20-/m0/s1
InChIKeyMEVICIBVAINNRK-FQEVSTJZSA-N
MW494.55 g/mol
LogP4.53
Rot. Bonds6

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

N-[2-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]acridine-4-carboxamide (PubChem CID 11237253) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 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]acridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]acridine-4-carboxamide
PubChem CID11237253
Molecular FormulaC29H26N4O4
Molecular Weight494.55 g/mol
Exact Mass494.20
IUPAC NameN-[2-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]acridine-4-carboxamide
SMILESCOc1cc2c(cc1OCCNC(=O)c1cccc3cc4ccccc4nc13)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C29H26N4O4/c1-36-25-15-22-24(31-17-20-8-5-12-33(20)29(22)35)16-26(25)37-13-11-30-28(34)21-9-4-7-19-14-18-6-2-3-10-23(18)32-27(19)21/h2-4,6-7,9-10,14-17,20H,5,8,11-13H2,1H3,(H,30,34)/t20-/m0/s1
InChIKeyMEVICIBVAINNRK-FQEVSTJZSA-N
XLogP4.53
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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]acridine-4-carboxamide?
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]acridine-4-carboxamide (CID 11237253) is N-[2-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]acridine-4-carboxamide.
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]acridine-4-carboxamide?
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]acridine-4-carboxamide is COc1cc2c(cc1OCCNC(=O)c1cccc3cc4ccccc4nc13)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]acridine-4-carboxamide?
The InChIKey is MEVICIBVAINNRK-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H26N4O4/c1-36-25-15-22-24(31-17-20-8-5-12-33(20)29(22)35)16-26(25)37-13-11-30-28(34)21-9-4-7-19-14-18-6-2-3-10-23(18)32-27(19)21/h2-4,6-7,9-10,14-17,20H,5,8,11-13H2,1H3,(H,30,34)/t20-/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]acridine-4-carboxamide?
N-[2-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]acridine-4-carboxamide has a molecular weight of 494.55 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 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]acridine-4-carboxamide is sourced from PubChem (CID 11237253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).