methyl 6-acetyl-3-[(Z)-1-acetyloxybut-2-en-2-yl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-2-carboxylate

C24H28N2O5 — CID 5378653

IUPACmethyl 6-acetyl-3-[(Z)-1-acetyloxybut-2-en-2-yl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-2-carboxylate
SMILESC/C=C(\COC(C)=O)C1CC2c3c(c4ccccc4n3C1C(=O)OC)CCN2C(C)=O
InChIInChI=1S/C24H28N2O5/c1-5-16(13-31-15(3)28)19-12-21-22-18(10-11-25(21)14(2)27)17-8-6-7-9-20(17)26(22)23(19)24(29)30-4/h5-9,19,21,23H,10-13H2,1-4H3/b16-5+
InChIKeyCOLLOARIWHQYDM-FZSIALSZSA-N
MW424.50 g/mol
LogP3.33
Rot. Bonds4

About methyl 6-acetyl-3-[(Z)-1-acetyloxybut-2-en-2-yl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-2-carboxylate

methyl 6-acetyl-3-[(Z)-1-acetyloxybut-2-en-2-yl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-2-carboxylate (PubChem CID 5378653) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is methyl 6-acetyl-3-[(Z)-1-acetyloxybut-2-en-2-yl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-acetyl-3-[(Z)-1-acetyloxybut-2-en-2-yl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-2-carboxylate
PubChem CID5378653
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Namemethyl 6-acetyl-3-[(Z)-1-acetyloxybut-2-en-2-yl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-2-carboxylate
SMILESC/C=C(\COC(C)=O)C1CC2c3c(c4ccccc4n3C1C(=O)OC)CCN2C(C)=O
InChIInChI=1S/C24H28N2O5/c1-5-16(13-31-15(3)28)19-12-21-22-18(10-11-25(21)14(2)27)17-8-6-7-9-20(17)26(22)23(19)24(29)30-4/h5-9,19,21,23H,10-13H2,1-4H3/b16-5+
InChIKeyCOLLOARIWHQYDM-FZSIALSZSA-N
XLogP3.33
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-acetyl-3-[(Z)-1-acetyloxybut-2-en-2-yl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-2-carboxylate with MolForge

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Related Compounds

methyl (3Z)-3-ethylidene-12-methyl-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine-2-carboxylate
CID 5383331
methyl (1S,11S,12S,13E)-3-(2-chloroethyl)-13-ethylidene-15-methyl-10,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2,4,6,8-tetraene-11-carboxylate
CID 10429398
ethane;[2-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl] acetate;methyl acetate
CID 145462767
methyl (10R,11S,12R)-12-ethenyl-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate
CID 10040228
1-[1-[3-(butylamino)propyl]-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone
CID 70515514
methyl (10S,11R,12S)-8-methyl-12-phenyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate
CID 10066210
methyl (15S,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
CID 10472322
(2S,5S)-6-methyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-ol
CID 639317
tert-butyl 9-(benzenesulfonyl)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 11755086
9-O-tert-butyl 2-O-methyl 1-(4-oxobutyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate
CID 11395476
methyl 9-benzyl-1-[2-(trimethylsilylmethyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 42604682
dimethyl (1S,11S,12R,13E)-13-ethylidene-15-(2,2,2-trifluoroacetyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-3,11-dicarboxylate
CID 10575530

Frequently Asked Questions

What is the IUPAC name of methyl 6-acetyl-3-[(Z)-1-acetyloxybut-2-en-2-yl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-2-carboxylate?
The IUPAC name of methyl 6-acetyl-3-[(Z)-1-acetyloxybut-2-en-2-yl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-2-carboxylate (CID 5378653) is methyl 6-acetyl-3-[(Z)-1-acetyloxybut-2-en-2-yl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-2-carboxylate.
What is the SMILES notation for methyl 6-acetyl-3-[(Z)-1-acetyloxybut-2-en-2-yl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-2-carboxylate?
The canonical SMILES for methyl 6-acetyl-3-[(Z)-1-acetyloxybut-2-en-2-yl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-2-carboxylate is C/C=C(\COC(C)=O)C1CC2c3c(c4ccccc4n3C1C(=O)OC)CCN2C(C)=O.
What is the InChIKey of methyl 6-acetyl-3-[(Z)-1-acetyloxybut-2-en-2-yl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-2-carboxylate?
The InChIKey is COLLOARIWHQYDM-FZSIALSZSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-5-16(13-31-15(3)28)19-12-21-22-18(10-11-25(21)14(2)27)17-8-6-7-9-20(17)26(22)23(19)24(29)30-4/h5-9,19,21,23H,10-13H2,1-4H3/b16-5+.
What are the key properties of methyl 6-acetyl-3-[(Z)-1-acetyloxybut-2-en-2-yl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-2-carboxylate?
methyl 6-acetyl-3-[(Z)-1-acetyloxybut-2-en-2-yl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-2-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetyl-3-[(Z)-1-acetyloxybut-2-en-2-yl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-2-carboxylate is sourced from PubChem (CID 5378653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).