8-ethylidene-3-[[6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-[2-[[2-methyl-2-(methyldisulfanyl)propyl]-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]ethyl]amino]ethoxy]-2-pyridinyl]methoxy]-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one — IUPAC name, SMILES, InChIKey & properties

Name: 8-ethylidene-3-[[6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-[2-[[2-methyl-2-(methyldisulfanyl)propyl]-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]ethyl]amino]ethoxy]-2-pyridinyl]methoxy]-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 8-ethylidene-3-[[6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-[2-[[2-methyl-2-(methyldisulfanyl)propyl]-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]ethyl]amino]ethoxy]-2-pyridinyl]methoxy]-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

8-ethylidene-3-[[6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-[2-[[2-methyl-2-(methyldisulfanyl)propyl]-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]ethyl]amino]ethoxy]-2-pyridinyl]methoxy]-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 123721665) has the molecular formula C54H71N7O10S2 and a molecular weight of 1042.33 g/mol. Its IUPAC name is 8-ethylidene-3-[[6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-[2-[[2-methyl-2-(methyldisulfanyl)propyl]-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]ethyl]amino]ethoxy]-2-pyridinyl]methoxy]-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name	8-ethylidene-3-[[6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-[2-[[2-methyl-2-(methyldisulfanyl)propyl]-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]ethyl]amino]ethoxy]-2-pyridinyl]methoxy]-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID	123721665
Molecular Formula	C54H71N7O10S2
Molecular Weight	1042.33 g/mol
Exact Mass	1041.47
IUPAC Name	8-ethylidene-3-[[6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-[2-[[2-methyl-2-(methyldisulfanyl)propyl]-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]ethyl]amino]ethoxy]-2-pyridinyl]methoxy]-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILES	CC=C1CC2C=Nc3cc(OCc4cc(OCCN(CCOCCOCCN5CCOCC5)CC(C)(C)SSC)cc(COc5cc6c(cc5OC)C(=O)N5CC(=CC)CC5C=N6)n4)c(OC)cc3C(=O)N2C1
InChI	InChI=1S/C54H71N7O10S2/c1-8-37-22-41-30-55-46-28-50(48(64-5)26-44(46)52(62)60(41)32-37)70-34-39-24-43(69-19-14-59(36-54(3,4)73-72-7)13-18-68-21-20-67-17-12-58-10-15-66-16-11-58)25-40(57-39)35-71-51-29-47-45(27-49(51)65-6)53(63)61-33-38(9-2)23-42(61)31-56-47/h8-9,24-31,41-42H,10-23,32-36H2,1-7H3
InChIKey	GFTGQZOIYATVFN-UHFFFAOYSA-N
XLogP	7.85
TPSA	158.55 Å²
H-Bond Donors
H-Bond Acceptors	17
Rotatable Bonds	25
Heavy Atoms	73
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.33
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8-ethylidene-3-[[6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-[2-[[2-methyl-2-(methyldisulfanyl)propyl]-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]ethyl]amino]ethoxy]-2-pyridinyl]methoxy]-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of 8-ethylidene-3-[[6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-[2-[[2-methyl-2-(methyldisulfanyl)propyl]-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]ethyl]amino]ethoxy]-2-pyridinyl]methoxy]-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 123721665) is 8-ethylidene-3-[[6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-[2-[[2-methyl-2-(methyldisulfanyl)propyl]-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]ethyl]amino]ethoxy]-2-pyridinyl]methoxy]-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for 8-ethylidene-3-[[6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-[2-[[2-methyl-2-(methyldisulfanyl)propyl]-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]ethyl]amino]ethoxy]-2-pyridinyl]methoxy]-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for 8-ethylidene-3-[[6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-[2-[[2-methyl-2-(methyldisulfanyl)propyl]-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]ethyl]amino]ethoxy]-2-pyridinyl]methoxy]-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is CC=C1CC2C=Nc3cc(OCc4cc(OCCN(CCOCCOCCN5CCOCC5)CC(C)(C)SSC)cc(COc5cc6c(cc5OC)C(=O)N5CC(=CC)CC5C=N6)n4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of 8-ethylidene-3-[[6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-[2-[[2-methyl-2-(methyldisulfanyl)propyl]-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]ethyl]amino]ethoxy]-2-pyridinyl]methoxy]-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is GFTGQZOIYATVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H71N7O10S2/c1-8-37-22-41-30-55-46-28-50(48(64-5)26-44(46)52(62)60(41)32-37)70-34-39-24-43(69-19-14-59(36-54(3,4)73-72-7)13-18-68-21-20-67-17-12-58-10-15-66-16-11-58)25-40(57-39)35-71-51-29-47-45(27-49(51)65-6)53(63)61-33-38(9-2)23-42(61)31-56-47/h8-9,24-31,41-42H,10-23,32-36H2,1-7H3.

What are the key properties of 8-ethylidene-3-[[6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-[2-[[2-methyl-2-(methyldisulfanyl)propyl]-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]ethyl]amino]ethoxy]-2-pyridinyl]methoxy]-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?

Where does this data come from?

All data for 8-ethylidene-3-[[6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-[2-[[2-methyl-2-(methyldisulfanyl)propyl]-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]ethyl]amino]ethoxy]-2-pyridinyl]methoxy]-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 123721665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).