methyl 4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carboxylate

C30H32N4O6 — CID 71606244

IUPACmethyl 4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(NC(=O)CCCOc3cc4c(cc3OC)C(=O)N3CCC[C@H]3C=N4)cc2)cn1C
InChIInChI=1S/C30H32N4O6/c1-33-18-20(14-25(33)30(37)39-3)19-8-10-21(11-9-19)32-28(35)7-5-13-40-27-16-24-23(15-26(27)38-2)29(36)34-12-4-6-22(34)17-31-24/h8-11,14-18,22H,4-7,12-13H2,1-3H3,(H,32,35)/t22-/m0/s1
InChIKeyCJTCYIJVISUELD-QFIPXVFZSA-N
MW544.61 g/mol
LogP4.61
Rot. Bonds9

About methyl 4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carboxylate

methyl 4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carboxylate (PubChem CID 71606244) has the molecular formula C30H32N4O6 and a molecular weight of 544.61 g/mol. Its IUPAC name is methyl 4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carboxylate
PubChem CID71606244
Molecular FormulaC30H32N4O6
Molecular Weight544.61 g/mol
Exact Mass544.23
IUPAC Namemethyl 4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(NC(=O)CCCOc3cc4c(cc3OC)C(=O)N3CCC[C@H]3C=N4)cc2)cn1C
InChIInChI=1S/C30H32N4O6/c1-33-18-20(14-25(33)30(37)39-3)19-8-10-21(11-9-19)32-28(35)7-5-13-40-27-16-24-23(15-26(27)38-2)29(36)34-12-4-6-22(34)17-31-24/h8-11,14-18,22H,4-7,12-13H2,1-3H3,(H,32,35)/t22-/m0/s1
InChIKeyCJTCYIJVISUELD-QFIPXVFZSA-N
XLogP4.61
TPSA111.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carboxylate (CID 71606244) is methyl 4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(-c2ccc(NC(=O)CCCOc3cc4c(cc3OC)C(=O)N3CCC[C@H]3C=N4)cc2)cn1C.
What is the InChIKey of methyl 4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is CJTCYIJVISUELD-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H32N4O6/c1-33-18-20(14-25(33)30(37)39-3)19-8-10-21(11-9-19)32-28(35)7-5-13-40-27-16-24-23(15-26(27)38-2)29(36)34-12-4-6-22(34)17-31-24/h8-11,14-18,22H,4-7,12-13H2,1-3H3,(H,32,35)/t22-/m0/s1.
What are the key properties of methyl 4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carboxylate?
methyl 4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 544.61 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 71606244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).