methyl 3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propanoate

About methyl 3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propanoate

methyl 3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propanoate (PubChem CID 59615968) has the molecular formula C40H40N4O8 and a molecular weight of 704.78 g/mol. Its IUPAC name is methyl 3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propanoate.

Molecular Properties

Compound Name	methyl 3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propanoate
PubChem CID	59615968
Molecular Formula	C40H40N4O8
Molecular Weight	704.78 g/mol
Exact Mass	704.28
IUPAC Name	methyl 3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propanoate
SMILES	C=C1C[C@H]2C=Nc3cc(OCc4cc(CCC(=O)OC)cc(COc5cc6c(cc5OC)C(=O)N5CC(=C)C[C@H]5C=N6)c4)c(OC)cc3C(=O)N2C1
InChI	InChI=1S/C40H40N4O8/c1-23-8-28-17-41-32-15-36(34(48-3)13-30(32)39(46)43(28)19-23)51-21-26-10-25(6-7-38(45)50-5)11-27(12-26)22-52-37-16-33-31(14-35(37)49-4)40(47)44-20-24(2)9-29(44)18-42-33/h10-18,28-29H,1-2,6-9,19-22H2,3-5H3/t28-,29-/m0/s1
InChIKey	RUUYISIMZAJKCK-VMPREFPWSA-N
XLogP	5.94
TPSA	128.56 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	11
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.78
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propanoate?

The IUPAC name of methyl 3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propanoate (CID 59615968) is methyl 3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propanoate.

What is the SMILES notation for methyl 3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propanoate?

The canonical SMILES for methyl 3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propanoate is C=C1C[C@H]2C=Nc3cc(OCc4cc(CCC(=O)OC)cc(COc5cc6c(cc5OC)C(=O)N5CC(=C)C[C@H]5C=N6)c4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of methyl 3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propanoate?

The InChIKey is RUUYISIMZAJKCK-VMPREFPWSA-N. The full InChI is InChI=1S/C40H40N4O8/c1-23-8-28-17-41-32-15-36(34(48-3)13-30(32)39(46)43(28)19-23)51-21-26-10-25(6-7-38(45)50-5)11-27(12-26)22-52-37-16-33-31(14-35(37)49-4)40(47)44-20-24(2)9-29(44)18-42-33/h10-18,28-29H,1-2,6-9,19-22H2,3-5H3/t28-,29-/m0/s1.

What are the key properties of methyl 3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propanoate?

methyl 3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propanoate has a molecular weight of 704.78 g/mol, XLogP of 5.94, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propanoate is sourced from PubChem (CID 59615968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).