prop-2-enyl 2-methoxy-3-(4-methoxy-4-oxobutoxy)-11-oxospiro[6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,1'-cyclopropane]-5-carboxylate

C24H30N2O7 — CID 145325710

IUPACprop-2-enyl 2-methoxy-3-(4-methoxy-4-oxobutoxy)-11-oxospiro[6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,1'-cyclopropane]-5-carboxylate
SMILESC=CCOC(=O)N1c2cc(OCCCC(=O)OC)c(OC)cc2C(=O)N2CCCC2C12CC2
InChIInChI=1S/C24H30N2O7/c1-4-12-33-23(29)26-17-15-19(32-13-6-8-21(27)31-3)18(30-2)14-16(17)22(28)25-11-5-7-20(25)24(26)9-10-24/h4,14-15,20H,1,5-13H2,2-3H3
InChIKeyBXDMPAQAUYOXOQ-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.31
Rot. Bonds8

About prop-2-enyl 2-methoxy-3-(4-methoxy-4-oxobutoxy)-11-oxospiro[6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,1'-cyclopropane]-5-carboxylate

prop-2-enyl 2-methoxy-3-(4-methoxy-4-oxobutoxy)-11-oxospiro[6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,1'-cyclopropane]-5-carboxylate (PubChem CID 145325710) has the molecular formula C24H30N2O7 and a molecular weight of 458.51 g/mol. Its IUPAC name is prop-2-enyl 2-methoxy-3-(4-methoxy-4-oxobutoxy)-11-oxospiro[6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,1'-cyclopropane]-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-methoxy-3-(4-methoxy-4-oxobutoxy)-11-oxospiro[6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,1'-cyclopropane]-5-carboxylate
PubChem CID145325710
Molecular FormulaC24H30N2O7
Molecular Weight458.51 g/mol
Exact Mass458.21
IUPAC Nameprop-2-enyl 2-methoxy-3-(4-methoxy-4-oxobutoxy)-11-oxospiro[6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,1'-cyclopropane]-5-carboxylate
SMILESC=CCOC(=O)N1c2cc(OCCCC(=O)OC)c(OC)cc2C(=O)N2CCCC2C12CC2
InChIInChI=1S/C24H30N2O7/c1-4-12-33-23(29)26-17-15-19(32-13-6-8-21(27)31-3)18(30-2)14-16(17)22(28)25-11-5-7-20(25)24(26)9-10-24/h4,14-15,20H,1,5-13H2,2-3H3
InChIKeyBXDMPAQAUYOXOQ-UHFFFAOYSA-N
XLogP3.31
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze prop-2-enyl 2-methoxy-3-(4-methoxy-4-oxobutoxy)-11-oxospiro[6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,1'-cyclopropane]-5-carboxylate with MolForge

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Related Compounds

prop-2-enyl 3-(6-ethoxy-6-oxohexoxy)-6-hydroxy-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 126640086
prop-2-enyl (6aS)-6-hydroxy-2-methoxy-11-oxo-3-[6-oxo-6-(2,2,2-trichloroethoxy)hexoxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 11103931
methyl 6-bromohexanoate;prop-2-enyl (6aS)-3-hydroxy-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 159401027
prop-2-enyl (6aS)-2-methoxy-3-(5-methoxy-4-oxopentoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 139573130
prop-2-enyl 6-hydroxy-2,3-dimethoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 143013834
methyl 4-[[(6R,6aS)-2-methoxy-11-oxo-6-(2-oxopropyl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoate
CID 135034777
prop-2-enyl (6aS)-2-methoxy-3-[4-[(1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 162489088
prop-2-enyl (6S,6aS)-3-[4-[[5-[3-[[4-[4-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]propylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 58945294
prop-2-enyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 89334051
prop-2-enyl (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 11136041
6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoic acid;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-8-thiophen-3-yl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 165004328
4-[6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carboxylic acid
CID 126640047

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-methoxy-3-(4-methoxy-4-oxobutoxy)-11-oxospiro[6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,1'-cyclopropane]-5-carboxylate?
The IUPAC name of prop-2-enyl 2-methoxy-3-(4-methoxy-4-oxobutoxy)-11-oxospiro[6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,1'-cyclopropane]-5-carboxylate (CID 145325710) is prop-2-enyl 2-methoxy-3-(4-methoxy-4-oxobutoxy)-11-oxospiro[6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,1'-cyclopropane]-5-carboxylate.
What is the SMILES notation for prop-2-enyl 2-methoxy-3-(4-methoxy-4-oxobutoxy)-11-oxospiro[6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,1'-cyclopropane]-5-carboxylate?
The canonical SMILES for prop-2-enyl 2-methoxy-3-(4-methoxy-4-oxobutoxy)-11-oxospiro[6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,1'-cyclopropane]-5-carboxylate is C=CCOC(=O)N1c2cc(OCCCC(=O)OC)c(OC)cc2C(=O)N2CCCC2C12CC2.
What is the InChIKey of prop-2-enyl 2-methoxy-3-(4-methoxy-4-oxobutoxy)-11-oxospiro[6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,1'-cyclopropane]-5-carboxylate?
The InChIKey is BXDMPAQAUYOXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O7/c1-4-12-33-23(29)26-17-15-19(32-13-6-8-21(27)31-3)18(30-2)14-16(17)22(28)25-11-5-7-20(25)24(26)9-10-24/h4,14-15,20H,1,5-13H2,2-3H3.
What are the key properties of prop-2-enyl 2-methoxy-3-(4-methoxy-4-oxobutoxy)-11-oxospiro[6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,1'-cyclopropane]-5-carboxylate?
prop-2-enyl 2-methoxy-3-(4-methoxy-4-oxobutoxy)-11-oxospiro[6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,1'-cyclopropane]-5-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-methoxy-3-(4-methoxy-4-oxobutoxy)-11-oxospiro[6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,1'-cyclopropane]-5-carboxylate is sourced from PubChem (CID 145325710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).