5-butanoyl-3-[5-[(5-butanoyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

C39H52N4O9 — CID 143309826

IUPAC5-butanoyl-3-[5-[(5-butanoyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCCCC(=O)N1CC2CCCN2C(=O)c2cc(OC)c(OCCCCCOc3cc4c(cc3OC)C(=O)N3CC(O)CC3CN4C(=O)CCC)cc21
InChIInChI=1S/C39H52N4O9/c1-5-11-36(45)42-22-25-13-10-14-40(25)38(47)28-18-32(49-3)34(20-30(28)42)51-15-8-7-9-16-52-35-21-31-29(19-33(35)50-4)39(48)41-24-27(44)17-26(41)23-43(31)37(46)12-6-2/h18-21,25-27,44H,5-17,22-24H2,1-4H3
InChIKeyQHZHAZUCGHNCTL-UHFFFAOYSA-N
MW720.86 g/mol
LogP4.81
Rot. Bonds14

About 5-butanoyl-3-[5-[(5-butanoyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

5-butanoyl-3-[5-[(5-butanoyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 143309826) has the molecular formula C39H52N4O9 and a molecular weight of 720.86 g/mol. Its IUPAC name is 5-butanoyl-3-[5-[(5-butanoyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name5-butanoyl-3-[5-[(5-butanoyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID143309826
Molecular FormulaC39H52N4O9
Molecular Weight720.86 g/mol
Exact Mass720.37
IUPAC Name5-butanoyl-3-[5-[(5-butanoyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCCCC(=O)N1CC2CCCN2C(=O)c2cc(OC)c(OCCCCCOc3cc4c(cc3OC)C(=O)N3CC(O)CC3CN4C(=O)CCC)cc21
InChIInChI=1S/C39H52N4O9/c1-5-11-36(45)42-22-25-13-10-14-40(25)38(47)28-18-32(49-3)34(20-30(28)42)51-15-8-7-9-16-52-35-21-31-29(19-33(35)50-4)39(48)41-24-27(44)17-26(41)23-43(31)37(46)12-6-2/h18-21,25-27,44H,5-17,22-24H2,1-4H3
InChIKeyQHZHAZUCGHNCTL-UHFFFAOYSA-N
XLogP4.81
TPSA138.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.86
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-butanoyl-3-[5-[(5-butanoyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one with MolForge

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Related Compounds

(6aS)-5-(2-aminoacetyl)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 171782415
3-[5-[(5-carboxy-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 172786597
(6aS)-3-[6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 121265422
(6aS)-6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 145040765
(6aS)-3-(6-ethoxy-6-oxohexoxy)-6-hydroxy-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 135351136
tert-butyl (6aS)-2-methoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 146510736
[(6aS)-2-methoxy-5-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl] hypoiodite
CID 126689852
prop-2-enyl 3-(6-ethoxy-6-oxohexoxy)-6-hydroxy-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 126640086
(6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 121254526
(6aS)-3-[6-(5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 10984401
prop-2-enyl (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 11136041
(6aS)-3-(6-ethoxy-6-oxohexoxy)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 135351207

Frequently Asked Questions

What is the IUPAC name of 5-butanoyl-3-[5-[(5-butanoyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of 5-butanoyl-3-[5-[(5-butanoyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 143309826) is 5-butanoyl-3-[5-[(5-butanoyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for 5-butanoyl-3-[5-[(5-butanoyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for 5-butanoyl-3-[5-[(5-butanoyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is CCCC(=O)N1CC2CCCN2C(=O)c2cc(OC)c(OCCCCCOc3cc4c(cc3OC)C(=O)N3CC(O)CC3CN4C(=O)CCC)cc21.
What is the InChIKey of 5-butanoyl-3-[5-[(5-butanoyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is QHZHAZUCGHNCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N4O9/c1-5-11-36(45)42-22-25-13-10-14-40(25)38(47)28-18-32(49-3)34(20-30(28)42)51-15-8-7-9-16-52-35-21-31-29(19-33(35)50-4)39(48)41-24-27(44)17-26(41)23-43(31)37(46)12-6-2/h18-21,25-27,44H,5-17,22-24H2,1-4H3.
What are the key properties of 5-butanoyl-3-[5-[(5-butanoyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
5-butanoyl-3-[5-[(5-butanoyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 720.86 g/mol, XLogP of 4.81, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butanoyl-3-[5-[(5-butanoyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 143309826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).