(6aS)-3-[3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethene

C36H46N6O6 — CID 159435528

IUPAC(6aS)-3-[3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethene
SMILESC=C.COc1cc2c(cc1OCCCN1CCN(COc3cc4c(cc3OC)C(=O)N3CCC[C@H]3C=N4)CC1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C34H42N6O6.C2H4/c1-43-29-16-25-27(35-20-23-6-3-9-39(23)33(25)41)18-31(29)45-15-5-8-37-11-13-38(14-12-37)22-46-32-19-28-26(17-30(32)44-2)34(42)40-10-4-7-24(40)21-36-28;1-2/h16-21,23-24H,3-15,22H2,1-2H3;1-2H2/t23-,24-;/m0./s1
InChIKeyLRNKRADZQKETNZ-UKOKCHKQSA-N
MW658.80 g/mol
LogP4.57
Rot. Bonds10

About (6aS)-3-[3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethene

(6aS)-3-[3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethene (PubChem CID 159435528) has the molecular formula C36H46N6O6 and a molecular weight of 658.80 g/mol. Its IUPAC name is (6aS)-3-[3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethene.

Molecular Properties

Compound Name(6aS)-3-[3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethene
PubChem CID159435528
Molecular FormulaC36H46N6O6
Molecular Weight658.80 g/mol
Exact Mass658.35
IUPAC Name(6aS)-3-[3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethene
SMILESC=C.COc1cc2c(cc1OCCCN1CCN(COc3cc4c(cc3OC)C(=O)N3CCC[C@H]3C=N4)CC1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C34H42N6O6.C2H4/c1-43-29-16-25-27(35-20-23-6-3-9-39(23)33(25)41)18-31(29)45-15-5-8-37-11-13-38(14-12-37)22-46-32-19-28-26(17-30(32)44-2)34(42)40-10-4-7-24(40)21-36-28;1-2/h16-21,23-24H,3-15,22H2,1-2H3;1-2H2/t23-,24-;/m0./s1
InChIKeyLRNKRADZQKETNZ-UKOKCHKQSA-N
XLogP4.57
TPSA108.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.80
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (6aS)-3-[3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethene with MolForge

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Related Compounds

3-ethoxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 20826871
(6aS)-3-[3-[4-[3-[3,6-bis(4-fluorophenyl)carbazol-9-yl]propyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 53467139
(6aS)-3-[3-[4-[2-[3-(1,3-benzothiazol-2-yl)phenoxy]ethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 71112292
(6aS)-3-[8-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]triazol-1-yl]octoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 24895812
(6aS)-3-(7-carbazol-9-ylheptoxy)-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 53468432
(6aS)-3-(9-carbazol-9-ylnonoxy)-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 53468434
(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6a-methyl-8,9-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 163867078
2-methoxy-3-propan-2-yloxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 118151487
(6aS)-2-methoxy-3-[6-(2-oxobenzo[cd]indol-1-yl)hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 57394141
(6aS)-3-[4-[4-[4-[4-(6-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 53464665
3-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 175745941
3-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]-4-methylpiperazine-1-carbodithioic acid
CID 87340328

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethene?
The IUPAC name of (6aS)-3-[3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethene (CID 159435528) is (6aS)-3-[3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethene.
What is the SMILES notation for (6aS)-3-[3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethene?
The canonical SMILES for (6aS)-3-[3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethene is C=C.COc1cc2c(cc1OCCCN1CCN(COc3cc4c(cc3OC)C(=O)N3CCC[C@H]3C=N4)CC1)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of (6aS)-3-[3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethene?
The InChIKey is LRNKRADZQKETNZ-UKOKCHKQSA-N. The full InChI is InChI=1S/C34H42N6O6.C2H4/c1-43-29-16-25-27(35-20-23-6-3-9-39(23)33(25)41)18-31(29)45-15-5-8-37-11-13-38(14-12-37)22-46-32-19-28-26(17-30(32)44-2)34(42)40-10-4-7-24(40)21-36-28;1-2/h16-21,23-24H,3-15,22H2,1-2H3;1-2H2/t23-,24-;/m0./s1.
What are the key properties of (6aS)-3-[3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethene?
(6aS)-3-[3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethene has a molecular weight of 658.80 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethene is sourced from PubChem (CID 159435528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).