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-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)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

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-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)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-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]ethoxy]-2-pyridinyl]methoxy]-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 123601916) has the molecular formula C50H64N6O10S and a molecular weight of 941.16 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-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)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-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]ethoxy]-2-pyridinyl]methoxy]-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID	123601916
Molecular Formula	C50H64N6O10S
Molecular Weight	941.16 g/mol
Exact Mass	940.44
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-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)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(CCOCCOCCOC)CC(C)(C)S)cc(COc5cc6c(cc5OC)C(=O)N5CC(=CC)CC5C=N6)n4)c(OC)cc3C(=O)N2C1
InChI	InChI=1S/C50H64N6O10S/c1-8-33-18-37-26-51-42-24-46(44(60-6)22-40(42)48(57)55(37)28-33)65-30-35-20-39(64-13-11-54(32-50(3,4)67)10-12-62-16-17-63-15-14-59-5)21-36(53-35)31-66-47-25-43-41(23-45(47)61-7)49(58)56-29-34(9-2)19-38(56)27-52-43/h8-9,20-27,37-38,67H,10-19,28-32H2,1-7H3
InChIKey	UOEYPGDPRGMDEX-UHFFFAOYSA-N
XLogP	7.08
TPSA	155.31 Å²
H-Bond Donors	1
H-Bond Acceptors	15
Rotatable Bonds	23
Heavy Atoms	67
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.16
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)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-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]ethoxy]-2-pyridinyl]methoxy]-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 123601916) 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-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)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-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)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-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)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(CCOCCOCCOC)CC(C)(C)S)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-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]ethoxy]-2-pyridinyl]methoxy]-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is UOEYPGDPRGMDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64N6O10S/c1-8-33-18-37-26-51-42-24-46(44(60-6)22-40(42)48(57)55(37)28-33)65-30-35-20-39(64-13-11-54(32-50(3,4)67)10-12-62-16-17-63-15-14-59-5)21-36(53-35)31-66-47-25-43-41(23-45(47)61-7)49(58)56-29-34(9-2)19-38(56)27-52-43/h8-9,20-27,37-38,67H,10-19,28-32H2,1-7H3.

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-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)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-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)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 123601916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).