prop-2-enyl N-[(6aS)-3-[5-[[(6aS)-10-(hex-5-en-2-ylamino)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate

C51H56N6O7 — CID 121476094

About prop-2-enyl N-[(6aS)-3-[5-[[(6aS)-10-(hex-5-en-2-ylamino)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate

prop-2-enyl N-[(6aS)-3-[5-[[(6aS)-10-(hex-5-en-2-ylamino)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate (PubChem CID 121476094) has the molecular formula C51H56N6O7 and a molecular weight of 865.04 g/mol. Its IUPAC name is prop-2-enyl N-[(6aS)-3-[5-[[(6aS)-10-(hex-5-en-2-ylamino)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[(6aS)-3-[5-[[(6aS)-10-(hex-5-en-2-ylamino)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate
• PubChem CID: 121476094
• Molecular Formula: C51H56N6O7
• Molecular Weight: 865.04 g/mol
• Exact Mass: 864.42
• IUPAC Name: prop-2-enyl N-[(6aS)-3-[5-[[(6aS)-10-(hex-5-en-2-ylamino)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate
• SMILES: C=CCCC(C)Nc1ccc2c(c1)CN1C(=O)c3cc(C)c(OCCCCCOc4cc5c(cc4OC)C(=O)N4Cc6cc(NC(=O)OCC=C)ccc6C[C@H]4C=N5)cc3N=C[C@@H]1C2
• InChI: InChI=1S/C51H56N6O7/c1-6-8-12-33(4)54-38-15-13-34-23-40-28-52-44-26-46(32(3)20-42(44)49(58)56(40)30-36(34)21-38)62-18-10-9-11-19-63-48-27-45-43(25-47(48)61-5)50(59)57-31-37-22-39(55-51(60)64-17-7-2)16-14-35(37)24-41(57)29-53-45/h6-7,13-16,20-22,25-29,33,40-41,54H,1-2,8-12,17-19,23-24,30-31H2,3-5H3,(H,55,60)/t33?,40-,41-/m0/s1
• InChIKey: QSPPUUJRZWTXQH-ZBVHZYKOSA-N
• XLogP: 9.70
• TPSA: 143.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.04
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(6aS)-3-[5-[[(6aS)-10-(hex-5-en-2-ylamino)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate?

The IUPAC name of prop-2-enyl N-[(6aS)-3-[5-[[(6aS)-10-(hex-5-en-2-ylamino)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate (CID 121476094) is prop-2-enyl N-[(6aS)-3-[5-[[(6aS)-10-(hex-5-en-2-ylamino)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate.

What is the SMILES notation for prop-2-enyl N-[(6aS)-3-[5-[[(6aS)-10-(hex-5-en-2-ylamino)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate?

The canonical SMILES for prop-2-enyl N-[(6aS)-3-[5-[[(6aS)-10-(hex-5-en-2-ylamino)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate is C=CCCC(C)Nc1ccc2c(c1)CN1C(=O)c3cc(C)c(OCCCCCOc4cc5c(cc4OC)C(=O)N4Cc6cc(NC(=O)OCC=C)ccc6C[C@H]4C=N5)cc3N=C[C@@H]1C2.

What is the InChIKey of prop-2-enyl N-[(6aS)-3-[5-[[(6aS)-10-(hex-5-en-2-ylamino)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate?

The InChIKey is QSPPUUJRZWTXQH-ZBVHZYKOSA-N. The full InChI is InChI=1S/C51H56N6O7/c1-6-8-12-33(4)54-38-15-13-34-23-40-28-52-44-26-46(32(3)20-42(44)49(58)56(40)30-36(34)21-38)62-18-10-9-11-19-63-48-27-45-43(25-47(48)61-5)50(59)57-31-37-22-39(55-51(60)64-17-7-2)16-14-35(37)24-41(57)29-53-45/h6-7,13-16,20-22,25-29,33,40-41,54H,1-2,8-12,17-19,23-24,30-31H2,3-5H3,(H,55,60)/t33?,40-,41-/m0/s1.

What are the key properties of prop-2-enyl N-[(6aS)-3-[5-[[(6aS)-10-(hex-5-en-2-ylamino)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate?

prop-2-enyl N-[(6aS)-3-[5-[[(6aS)-10-(hex-5-en-2-ylamino)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate has a molecular weight of 865.04 g/mol, XLogP of 9.70, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[(6aS)-3-[5-[[(6aS)-10-(hex-5-en-2-ylamino)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate is sourced from PubChem (CID 121476094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).