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

C35H46N4O6 — CID 91396909

IUPAC2-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
SMILESCOc1cc(C=CC(=O)N2CCN(C)CC2)ccc1OCC(C)(C)C(C)(C)Oc1cc2c(cc1OC)C(=O)N1CCCC1C=N2
InChIInChI=1S/C35H46N4O6/c1-34(2,23-44-28-12-10-24(19-29(28)42-6)11-13-32(40)38-17-15-37(5)16-18-38)35(3,4)45-31-21-27-26(20-30(31)43-7)33(41)39-14-8-9-25(39)22-36-27/h10-13,19-22,25H,8-9,14-18,23H2,1-7H3
InChIKeyRRWLLLOSWZHPSG-UHFFFAOYSA-N
MW618.78 g/mol
LogP5.07
Rot. Bonds10

About 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

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 (PubChem CID 91396909) has the molecular formula C35H46N4O6 and a molecular weight of 618.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID91396909
Molecular FormulaC35H46N4O6
Molecular Weight618.78 g/mol
Exact Mass618.34
IUPAC Name2-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
SMILESCOc1cc(C=CC(=O)N2CCN(C)CC2)ccc1OCC(C)(C)C(C)(C)Oc1cc2c(cc1OC)C(=O)N1CCCC1C=N2
InChIInChI=1S/C35H46N4O6/c1-34(2,23-44-28-12-10-24(19-29(28)42-6)11-13-32(40)38-17-15-37(5)16-18-38)35(3,4)45-31-21-27-26(20-30(31)43-7)33(41)39-14-8-9-25(39)22-36-27/h10-13,19-22,25H,8-9,14-18,23H2,1-7H3
InChIKeyRRWLLLOSWZHPSG-UHFFFAOYSA-N
XLogP5.07
TPSA93.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
(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
(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
(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
(E)-3-(3-methoxy-4-propoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 19167488
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
2-methoxy-3-propan-2-yloxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 118151487
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)-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
methyl 4-[4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate
CID 71606245
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(6aS)-3-(9-carbazol-9-ylnonoxy)-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 53468434

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C=CC(=O)N2CCN(C)CC2)ccc1OCC(C)(C)C(C)(C)Oc1cc2c(cc1OC)C(=O)N1CCCC1C=N2.
What is the InChIKey of 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?
The InChIKey is RRWLLLOSWZHPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O6/c1-34(2,23-44-28-12-10-24(19-29(28)42-6)11-13-32(40)38-17-15-37(5)16-18-38)35(3,4)45-31-21-27-26(20-30(31)43-7)33(41)39-14-8-9-25(39)22-36-27/h10-13,19-22,25H,8-9,14-18,23H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 618.78 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91396909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).