3-[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

C31H32N4O4 — CID 164799599

IUPAC3-[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESC=C1CC2C=Nc3cc(OCCCOc4cc5c(cc4C)C(=O)N4CC(=C)C[C@H]4C=N5)c(C)cc3C(=O)N2C1
InChIInChI=1S/C31H32N4O4/c1-18-8-22-14-32-26-12-28(20(3)10-24(26)30(36)34(22)16-18)38-6-5-7-39-29-13-27-25(11-21(29)4)31(37)35-17-19(2)9-23(35)15-33-27/h10-15,22-23H,1-2,5-9,16-17H2,3-4H3/t22-,23?/m0/s1
InChIKeyLWAMLETVRGCTKI-NQCNTLBGSA-N
MW524.62 g/mol
LogP5.12
Rot. Bonds6

About 3-[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

3-[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 164799599) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is 3-[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name3-[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID164799599
Molecular FormulaC31H32N4O4
Molecular Weight524.62 g/mol
Exact Mass524.24
IUPAC Name3-[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESC=C1CC2C=Nc3cc(OCCCOc4cc5c(cc4C)C(=O)N4CC(=C)C[C@H]4C=N5)c(C)cc3C(=O)N2C1
InChIInChI=1S/C31H32N4O4/c1-18-8-22-14-32-26-12-28(20(3)10-24(26)30(36)34(22)16-18)38-6-5-7-39-29-13-27-25(11-21(29)4)31(37)35-17-19(2)9-23(35)15-33-27/h10-15,22-23H,1-2,5-9,16-17H2,3-4H3/t22-,23?/m0/s1
InChIKeyLWAMLETVRGCTKI-NQCNTLBGSA-N
XLogP5.12
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one with MolForge

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Related Compounds

3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 145288068
2-methoxy-8-methylidene-3-propoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 77427552
2-methoxy-3-[3-[(2-methoxy-8-methylidene-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 171429669
2-methoxy-3-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethoxy]-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 20613233
(6aS)-3-[[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(bromomethyl)phenyl]methoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 153286514
(6aS)-2-methyl-3-phenylmethoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 158427309
3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-5-propan-2-yl-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 172576588
2-(propan-2-yldisulfanyl)ethyl (6aS)-3-[5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 161413961
6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbaldehyde
CID 177008200
(6aS)-3-[3-[[(6aS)-8-(difluoromethylidene)-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(difluoromethylidene)-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 11399432
(6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-8-ethylidene-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-11-one;(6aS)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;tris(yttrium)
CID 162011913
(7S)-8-cyclopropyl-14-methoxy-13-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-10-methyl-5-methylidene-3,10-diazatricyclo[9.4.0.03,7]pentadeca-1(15),11,13-trien-2-one
CID 134533901

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of 3-[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 164799599) is 3-[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for 3-[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for 3-[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is C=C1CC2C=Nc3cc(OCCCOc4cc5c(cc4C)C(=O)N4CC(=C)C[C@H]4C=N5)c(C)cc3C(=O)N2C1.
What is the InChIKey of 3-[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is LWAMLETVRGCTKI-NQCNTLBGSA-N. The full InChI is InChI=1S/C31H32N4O4/c1-18-8-22-14-32-26-12-28(20(3)10-24(26)30(36)34(22)16-18)38-6-5-7-39-29-13-27-25(11-21(29)4)31(37)35-17-19(2)9-23(35)15-33-27/h10-15,22-23H,1-2,5-9,16-17H2,3-4H3/t22-,23?/m0/s1.
What are the key properties of 3-[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
3-[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 524.62 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 164799599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).