methyl acetate;2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile

C30H37N3O3 — CID 145393601

IUPACmethyl acetate;2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile
SMILESCOC(C)=O.N#CN1CCc2c([nH]c3ccccc23)C(OCc2ccccc2)CC2CCCCC2C1
InChIInChI=1S/C27H31N3O.C3H6O2/c28-19-30-15-14-24-23-12-6-7-13-25(23)29-27(24)26(31-18-20-8-2-1-3-9-20)16-21-10-4-5-11-22(21)17-30;1-3(4)5-2/h1-3,6-9,12-13,21-22,26,29H,4-5,10-11,14-18H2;1-2H3
InChIKeyRQXGKQRVMHHWCS-UHFFFAOYSA-N
MW487.64 g/mol
LogP6.14
Rot. Bonds3

About methyl acetate;2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile

methyl acetate;2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile (PubChem CID 145393601) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is methyl acetate;2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile.

Molecular Properties

Compound Namemethyl acetate;2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile
PubChem CID145393601
Molecular FormulaC30H37N3O3
Molecular Weight487.64 g/mol
Exact Mass487.28
IUPAC Namemethyl acetate;2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile
SMILESCOC(C)=O.N#CN1CCc2c([nH]c3ccccc23)C(OCc2ccccc2)CC2CCCCC2C1
InChIInChI=1S/C27H31N3O.C3H6O2/c28-19-30-15-14-24-23-12-6-7-13-25(23)29-27(24)26(31-18-20-8-2-1-3-9-20)16-21-10-4-5-11-22(21)17-30;1-3(4)5-2/h1-3,6-9,12-13,21-22,26,29H,4-5,10-11,14-18H2;1-2H3
InChIKeyRQXGKQRVMHHWCS-UHFFFAOYSA-N
XLogP6.14
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

methane;methanol;1-(2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraen-11-yl)ethanone
CID 145393586
methyl (2S,4S,5R,6S,9R)-6-hydroxy-11-isocyano-2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-5-carboxylate
CID 153423709
11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile;ethane;methane;(2-methylphenyl)methanol
CID 145393596
methyl 4-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-oxobutanoate
CID 110666295
methyl (15R,19S,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 70820300
methyl (1S,15R,19R,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 67955926
methyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 10084434
methyl (1S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carboxylate
CID 15287603
(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) acetate
CID 67696379
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 2-[(2R,3Z,12bS)-3-(2-phenylmethoxyethylidene)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetate
CID 15285097
1-cyclobutyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141010489

Frequently Asked Questions

What is the IUPAC name of methyl acetate;2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile?
The IUPAC name of methyl acetate;2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile (CID 145393601) is methyl acetate;2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile.
What is the SMILES notation for methyl acetate;2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile?
The canonical SMILES for methyl acetate;2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile is COC(C)=O.N#CN1CCc2c([nH]c3ccccc23)C(OCc2ccccc2)CC2CCCCC2C1.
What is the InChIKey of methyl acetate;2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile?
The InChIKey is RQXGKQRVMHHWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O.C3H6O2/c28-19-30-15-14-24-23-12-6-7-13-25(23)29-27(24)26(31-18-20-8-2-1-3-9-20)16-21-10-4-5-11-22(21)17-30;1-3(4)5-2/h1-3,6-9,12-13,21-22,26,29H,4-5,10-11,14-18H2;1-2H3.
What are the key properties of methyl acetate;2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile?
methyl acetate;2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile has a molecular weight of 487.64 g/mol, XLogP of 6.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl acetate;2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile is sourced from PubChem (CID 145393601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).