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

C44H44N4O8 — CID 91545609

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

6-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]hex-5-ynoic acid (PubChem CID 91545609) has the molecular formula C44H44N4O8 and a molecular weight of 756.86 g/mol. Its IUPAC name is 6-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]hex-5-ynoic acid.

Molecular Properties

• Compound Name: 6-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]hex-5-ynoic acid
• PubChem CID: 91545609
• Molecular Formula: C44H44N4O8
• Molecular Weight: 756.86 g/mol
• Exact Mass: 756.32
• IUPAC Name: 6-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]hex-5-ynoic acid
• SMILES: CC=C1C[C@H]2C=Nc3cc(OCc4cc(C#CCCCC(=O)O)cc(COc5cc6c(cc5OC)C(=O)N5CC(=CC)C[C@H]5C=N6)c4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C44H44N4O8/c1-5-27-15-32-21-45-36-19-40(38(53-3)17-34(36)43(51)47(32)23-27)55-25-30-12-29(10-8-7-9-11-42(49)50)13-31(14-30)26-56-41-20-37-35(18-39(41)54-4)44(52)48-24-28(6-2)16-33(48)22-46-37/h5-6,12-14,17-22,32-33H,7,9,11,15-16,23-26H2,1-4H3,(H,49,50)/t32-,33-/m0/s1
• InChIKey: RMSWCMKFHYARCO-LQJZCPKCSA-N
• XLogP: 7.22
• TPSA: 139.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.86
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]hex-5-ynoic acid (CID 91545609) is 6-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]hex-5-ynoic acid.

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

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

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

The InChIKey is RMSWCMKFHYARCO-LQJZCPKCSA-N. The full InChI is InChI=1S/C44H44N4O8/c1-5-27-15-32-21-45-36-19-40(38(53-3)17-34(36)43(51)47(32)23-27)55-25-30-12-29(10-8-7-9-11-42(49)50)13-31(14-30)26-56-41-20-37-35(18-39(41)54-4)44(52)48-24-28(6-2)16-33(48)22-46-37/h5-6,12-14,17-22,32-33H,7,9,11,15-16,23-26H2,1-4H3,(H,49,50)/t32-,33-/m0/s1.

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

6-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]hex-5-ynoic acid has a molecular weight of 756.86 g/mol, XLogP of 7.22, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]hex-5-ynoic acid is sourced from PubChem (CID 91545609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).