(6aR)-2-(hydroxymethyl)-3-[2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C26H28N2O6 — CID 123848111

IUPAC(6aR)-2-(hydroxymethyl)-3-[2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc(C=CC(C)=O)ccc1OCCOc1cc2c(cc1CO)C(=O)N1CCC[C@@H]1C=N2
InChIInChI=1S/C26H28N2O6/c1-17(30)5-6-18-7-8-23(25(12-18)32-2)33-10-11-34-24-14-22-21(13-19(24)16-29)26(31)28-9-3-4-20(28)15-27-22/h5-8,12-15,20,29H,3-4,9-11,16H2,1-2H3/t20-/m1/s1
InChIKeyJJKJZOYQAKMKJY-HXUWFJFHSA-N
MW464.52 g/mol
LogP3.57
Rot. Bonds9

About (6aR)-2-(hydroxymethyl)-3-[2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aR)-2-(hydroxymethyl)-3-[2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 123848111) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is (6aR)-2-(hydroxymethyl)-3-[2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aR)-2-(hydroxymethyl)-3-[2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID123848111
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name(6aR)-2-(hydroxymethyl)-3-[2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc(C=CC(C)=O)ccc1OCCOc1cc2c(cc1CO)C(=O)N1CCC[C@@H]1C=N2
InChIInChI=1S/C26H28N2O6/c1-17(30)5-6-18-7-8-23(25(12-18)32-2)33-10-11-34-24-14-22-21(13-19(24)16-29)26(31)28-9-3-4-20(28)15-27-22/h5-8,12-15,20,29H,3-4,9-11,16H2,1-2H3/t20-/m1/s1
InChIKeyJJKJZOYQAKMKJY-HXUWFJFHSA-N
XLogP3.57
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6aR)-2-(hydroxymethyl)-3-[2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one with MolForge

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Related Compounds

(6aS)-2-(hydroxymethyl)-3-[2-[2-methoxy-4-(3-morpholin-4-yl-3-oxoprop-1-enyl)phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 123599223
(6aS)-2-methoxy-3-[10-[2-methoxy-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenoxy]decoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 46200175
(6aS)-2-methoxy-3-[6-[2-methoxy-4-[(E)-3-oxo-3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-1-enyl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 46199237
2-methoxy-3-[4-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenoxy]-2,3,3-trimethylbutan-2-yl]oxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 91396909
1-[4-[3-[4-[2-[[(6aS)-2-(hydroxymethyl)-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethoxy]-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]-3-[4-[2-[[(6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethoxy]-3-(hydroxymethyl)phenyl]prop-2-en-1-one
CID 123364989
(6aS)-2-(hydroxymethyl)-3-[6-[2-methoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 58267675
(6aS)-2-methoxy-3-[2-[4-[(10-oxoanthracen-9-ylidene)methyl]phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 57344374
3-ethoxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 20826871
(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-(7-carbazol-9-ylheptoxy)-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 53468432
methyl 4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxylate
CID 68843365
5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[(3-methoxyphenyl)methyl]pentanamide
CID 102104962

Frequently Asked Questions

What is the IUPAC name of (6aR)-2-(hydroxymethyl)-3-[2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aR)-2-(hydroxymethyl)-3-[2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 123848111) is (6aR)-2-(hydroxymethyl)-3-[2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aR)-2-(hydroxymethyl)-3-[2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aR)-2-(hydroxymethyl)-3-[2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc(C=CC(C)=O)ccc1OCCOc1cc2c(cc1CO)C(=O)N1CCC[C@@H]1C=N2.
What is the InChIKey of (6aR)-2-(hydroxymethyl)-3-[2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is JJKJZOYQAKMKJY-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-17(30)5-6-18-7-8-23(25(12-18)32-2)33-10-11-34-24-14-22-21(13-19(24)16-29)26(31)28-9-3-4-20(28)15-27-22/h5-8,12-15,20,29H,3-4,9-11,16H2,1-2H3/t20-/m1/s1.
What are the key properties of (6aR)-2-(hydroxymethyl)-3-[2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aR)-2-(hydroxymethyl)-3-[2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 464.52 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-2-(hydroxymethyl)-3-[2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 123848111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).