(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

C29H33N3O7 — CID 123599223

IUPAC(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
SMILESCOc1cc(C=CC(=O)N2CCOCC2)ccc1OCCOc1cc2c(cc1CO)C(=O)N1CCC[C@H]1C=N2
InChIInChI=1S/C29H33N3O7/c1-36-27-15-20(5-7-28(34)31-9-11-37-12-10-31)4-6-25(27)38-13-14-39-26-17-24-23(16-21(26)19-33)29(35)32-8-2-3-22(32)18-30-24/h4-7,15-18,22,33H,2-3,8-14,19H2,1H3/t22-/m0/s1
InChIKeyCWTSRIDCGHPTOD-QFIPXVFZSA-N
MW535.60 g/mol
LogP2.84
Rot. Bonds9

About (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

(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 (PubChem CID 123599223) has the molecular formula C29H33N3O7 and a molecular weight of 535.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123599223
Molecular FormulaC29H33N3O7
Molecular Weight535.60 g/mol
Exact Mass535.23
IUPAC Name(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
SMILESCOc1cc(C=CC(=O)N2CCOCC2)ccc1OCCOc1cc2c(cc1CO)C(=O)N1CCC[C@H]1C=N2
InChIInChI=1S/C29H33N3O7/c1-36-27-15-20(5-7-28(34)31-9-11-37-12-10-31)4-6-25(27)38-13-14-39-26-17-24-23(16-21(26)19-33)29(35)32-8-2-3-22(32)18-30-24/h4-7,15-18,22,33H,2-3,8-14,19H2,1H3/t22-/m0/s1
InChIKeyCWTSRIDCGHPTOD-QFIPXVFZSA-N
XLogP2.84
TPSA110.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(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-(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
(6aS)-3-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 58651124
(E)-3-[4-[2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-(hydroxymethyl)phenoxy]ethoxy]-3-methoxyphenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 88548423

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(C=CC(=O)N2CCOCC2)ccc1OCCOc1cc2c(cc1CO)C(=O)N1CCC[C@H]1C=N2.
What is the InChIKey of (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?
The InChIKey is CWTSRIDCGHPTOD-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H33N3O7/c1-36-27-15-20(5-7-28(34)31-9-11-37-12-10-31)4-6-25(27)38-13-14-39-26-17-24-23(16-21(26)19-33)29(35)32-8-2-3-22(32)18-30-24/h4-7,15-18,22,33H,2-3,8-14,19H2,1H3/t22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 535.60 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123599223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).