(6aS)-3-[[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[(Z)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxyiminomethyl]phenyl]methoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;6-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanamide

C73H101N7O20 — CID 172929544

About (6aS)-3-[[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[(Z)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxyiminomethyl]phenyl]methoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;6-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanamide

(6aS)-3-[[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[(Z)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxyiminomethyl]phenyl]methoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;6-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanamide (PubChem CID 172929544) has the molecular formula C73H101N7O20 and a molecular weight of 1396.64 g/mol. Its IUPAC name is (6aS)-3-[[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[(Z)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxyiminomethyl]phenyl]methoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;6-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanamide.

Molecular Properties

• Compound Name: (6aS)-3-[[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[(Z)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxyiminomethyl]phenyl]methoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;6-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanamide
• PubChem CID: 172929544
• Molecular Formula: C73H101N7O20
• Molecular Weight: 1396.64 g/mol
• Exact Mass: 1395.71
• IUPAC Name: (6aS)-3-[[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[(Z)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxyiminomethyl]phenyl]methoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;6-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanamide
• SMILES: C=C1C[C@H]2C=Nc3cc(OCc4cc(/C=N\OCCOCCOCCOCCOCCOCCOCC)cc(COc5cc6c(cc5OC)C(=O)N5CC(=C)C[C@H]5C=N6)c4)c(C)cc3C(=O)N2C1.CCOCCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C51H63N5O12.C22H38N2O8/c1-6-60-7-8-61-9-10-62-11-12-63-13-14-64-15-16-65-17-18-68-54-28-38-22-39(33-66-47-26-45-43(21-37(47)4)50(57)55-31-35(2)19-41(55)29-52-45)24-40(23-38)34-67-49-27-46-44(25-48(49)59-5)51(58)56-32-36(3)20-42(56)30-53-46;1-2-28-12-13-30-16-17-32-19-18-31-15-14-29-11-9-23-20(25)6-4-3-5-10-24-21(26)7-8-22(24)27/h21-30,41-42H,2-3,6-20,31-34H2,1,4-5H3;7-8H,2-6,9-19H2,1H3,(H,23,25)/b54-28-;/t41-,42-;/m0./s1
• InChIKey: NZGUQMQCYQMSGA-DNATYMBQSA-N
• XLogP: 7.30
• TPSA: 282.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 50
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1396.64
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[(Z)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxyiminomethyl]phenyl]methoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;6-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanamide?

The IUPAC name of (6aS)-3-[[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[(Z)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxyiminomethyl]phenyl]methoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;6-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanamide (CID 172929544) is (6aS)-3-[[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[(Z)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxyiminomethyl]phenyl]methoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;6-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanamide.

What is the SMILES notation for (6aS)-3-[[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[(Z)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxyiminomethyl]phenyl]methoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;6-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanamide?

The canonical SMILES for (6aS)-3-[[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[(Z)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxyiminomethyl]phenyl]methoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;6-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanamide is C=C1C[C@H]2C=Nc3cc(OCc4cc(/C=N\OCCOCCOCCOCCOCCOCCOCC)cc(COc5cc6c(cc5OC)C(=O)N5CC(=C)C[C@H]5C=N6)c4)c(C)cc3C(=O)N2C1.CCOCCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O.

What is the InChIKey of (6aS)-3-[[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[(Z)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxyiminomethyl]phenyl]methoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;6-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanamide?

The InChIKey is NZGUQMQCYQMSGA-DNATYMBQSA-N. The full InChI is InChI=1S/C51H63N5O12.C22H38N2O8/c1-6-60-7-8-61-9-10-62-11-12-63-13-14-64-15-16-65-17-18-68-54-28-38-22-39(33-66-47-26-45-43(21-37(47)4)50(57)55-31-35(2)19-41(55)29-52-45)24-40(23-38)34-67-49-27-46-44(25-48(49)59-5)51(58)56-32-36(3)20-42(56)30-53-46;1-2-28-12-13-30-16-17-32-19-18-31-15-14-29-11-9-23-20(25)6-4-3-5-10-24-21(26)7-8-22(24)27/h21-30,41-42H,2-3,6-20,31-34H2,1,4-5H3;7-8H,2-6,9-19H2,1H3,(H,23,25)/b54-28-;/t41-,42-;/m0./s1.

What are the key properties of (6aS)-3-[[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[(Z)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxyiminomethyl]phenyl]methoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;6-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanamide?

(6aS)-3-[[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[(Z)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxyiminomethyl]phenyl]methoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;6-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanamide has a molecular weight of 1396.64 g/mol, XLogP of 7.30, 50 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[(Z)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxyiminomethyl]phenyl]methoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;6-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanamide is sourced from PubChem (CID 172929544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).