prop-2-enyl N-[3-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propyl]carbamate

C45H49N5O9 — CID 90852693

About prop-2-enyl N-[3-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propyl]carbamate

prop-2-enyl N-[3-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propyl]carbamate (PubChem CID 90852693) has the molecular formula C45H49N5O9 and a molecular weight of 803.91 g/mol. Its IUPAC name is prop-2-enyl N-[3-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[3-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propyl]carbamate
• PubChem CID: 90852693
• Molecular Formula: C45H49N5O9
• Molecular Weight: 803.91 g/mol
• Exact Mass: 803.35
• IUPAC Name: prop-2-enyl N-[3-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propyl]carbamate
• SMILES: C=CCOC(=O)NCCCOc1cc(COc2cc3c(cc2OC)C(=O)N2CC(=CC)C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2CC(=CC)C[C@H]2C=N3)c1
• InChI: InChI=1S/C45H49N5O9/c1-6-11-57-45(53)46-10-9-12-56-34-16-30(26-58-41-20-37-35(18-39(41)54-4)43(51)49-24-28(7-2)14-32(49)22-47-37)13-31(17-34)27-59-42-21-38-36(19-40(42)55-5)44(52)50-25-29(8-3)15-33(50)23-48-38/h6-8,13,16-23,32-33H,1,9-12,14-15,24-27H2,2-5H3,(H,46,53)/t32-,33-/m0/s1
• InChIKey: RCPRSNIJKIDFSG-LQJZCPKCSA-N
• XLogP: 7.30
• TPSA: 149.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.91
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[3-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propyl]carbamate?

The IUPAC name of prop-2-enyl N-[3-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propyl]carbamate (CID 90852693) is prop-2-enyl N-[3-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propyl]carbamate.

What is the SMILES notation for prop-2-enyl N-[3-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propyl]carbamate?

The canonical SMILES for prop-2-enyl N-[3-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propyl]carbamate is C=CCOC(=O)NCCCOc1cc(COc2cc3c(cc2OC)C(=O)N2CC(=CC)C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2CC(=CC)C[C@H]2C=N3)c1.

What is the InChIKey of prop-2-enyl N-[3-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propyl]carbamate?

The InChIKey is RCPRSNIJKIDFSG-LQJZCPKCSA-N. The full InChI is InChI=1S/C45H49N5O9/c1-6-11-57-45(53)46-10-9-12-56-34-16-30(26-58-41-20-37-35(18-39(41)54-4)43(51)49-24-28(7-2)14-32(49)22-47-37)13-31(17-34)27-59-42-21-38-36(19-40(42)55-5)44(52)50-25-29(8-3)15-33(50)23-48-38/h6-8,13,16-23,32-33H,1,9-12,14-15,24-27H2,2-5H3,(H,46,53)/t32-,33-/m0/s1.

What are the key properties of prop-2-enyl N-[3-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propyl]carbamate?

prop-2-enyl N-[3-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propyl]carbamate has a molecular weight of 803.91 g/mol, XLogP of 7.30, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[3-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]propyl]carbamate is sourced from PubChem (CID 90852693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).