methyl (E)-3-[(14R,16S)-18-oxo-1,11-diazapentacyclo[12.3.2.02,7.08,17.011,16]nonadeca-2,4,6,8(17),12-pentaen-13-yl]prop-2-enoate

C21H20N2O3 — CID 10593845

IUPACmethyl (E)-3-[(14R,16S)-18-oxo-1,11-diazapentacyclo[12.3.2.02,7.08,17.011,16]nonadeca-2,4,6,8(17),12-pentaen-13-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=CN2CCc3c4n(c5ccccc35)C(=O)C[C@H]1C[C@@H]42
InChIInChI=1S/C21H20N2O3/c1-26-20(25)7-6-13-12-22-9-8-16-15-4-2-3-5-17(15)23-19(24)11-14(13)10-18(22)21(16)23/h2-7,12,14,18H,8-11H2,1H3/b7-6+/t14-,18+/m1/s1
InChIKeyOJTHLBLOFYKLMD-FLQAWWTRSA-N
MW348.40 g/mol
LogP3.22
Rot. Bonds2

About methyl (E)-3-[(14R,16S)-18-oxo-1,11-diazapentacyclo[12.3.2.02,7.08,17.011,16]nonadeca-2,4,6,8(17),12-pentaen-13-yl]prop-2-enoate

methyl (E)-3-[(14R,16S)-18-oxo-1,11-diazapentacyclo[12.3.2.02,7.08,17.011,16]nonadeca-2,4,6,8(17),12-pentaen-13-yl]prop-2-enoate (PubChem CID 10593845) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl (E)-3-[(14R,16S)-18-oxo-1,11-diazapentacyclo[12.3.2.02,7.08,17.011,16]nonadeca-2,4,6,8(17),12-pentaen-13-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(14R,16S)-18-oxo-1,11-diazapentacyclo[12.3.2.02,7.08,17.011,16]nonadeca-2,4,6,8(17),12-pentaen-13-yl]prop-2-enoate
PubChem CID10593845
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Namemethyl (E)-3-[(14R,16S)-18-oxo-1,11-diazapentacyclo[12.3.2.02,7.08,17.011,16]nonadeca-2,4,6,8(17),12-pentaen-13-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=CN2CCc3c4n(c5ccccc35)C(=O)C[C@H]1C[C@@H]42
InChIInChI=1S/C21H20N2O3/c1-26-20(25)7-6-13-12-22-9-8-16-15-4-2-3-5-17(15)23-19(24)11-14(13)10-18(22)21(16)23/h2-7,12,14,18H,8-11H2,1H3/b7-6+/t14-,18+/m1/s1
InChIKeyOJTHLBLOFYKLMD-FLQAWWTRSA-N
XLogP3.22
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[(14R,16S)-18-oxo-1,11-diazapentacyclo[12.3.2.02,7.08,17.011,16]nonadeca-2,4,6,8(17),12-pentaen-13-yl]prop-2-enoate with MolForge

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Related Compounds

6-(3-methoxybenzoyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
CID 43865769
6-(2-oxopropyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
CID 3049895
methyl 3-(2-piperidin-1-ylphenyl)prop-2-enoate
CID 169479575
4-benzyl-7,7-dimethyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-9-one;but-2-enedioic acid
CID 3071083
6-pentanoyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
CID 43865791
(5S)-6-(4-methylbenzoyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
CID 51802181
tert-butyl (2S,12bS)-2-(2-ethoxy-2-oxoethyl)-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate
CID 73055227
9-O-tert-butyl 2-O-methyl 1-(4-oxobutyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate
CID 11395476
13-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one
CID 14240559
methyl 3-(1,2-diphenylindol-3-yl)prop-2-enoate
CID 169479953
6-(3-methyl-1-benzofuran-2-carbonyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
CID 54774699
tert-butyl (1R)-1-formyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 101484626

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(14R,16S)-18-oxo-1,11-diazapentacyclo[12.3.2.02,7.08,17.011,16]nonadeca-2,4,6,8(17),12-pentaen-13-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(14R,16S)-18-oxo-1,11-diazapentacyclo[12.3.2.02,7.08,17.011,16]nonadeca-2,4,6,8(17),12-pentaen-13-yl]prop-2-enoate (CID 10593845) is methyl (E)-3-[(14R,16S)-18-oxo-1,11-diazapentacyclo[12.3.2.02,7.08,17.011,16]nonadeca-2,4,6,8(17),12-pentaen-13-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(14R,16S)-18-oxo-1,11-diazapentacyclo[12.3.2.02,7.08,17.011,16]nonadeca-2,4,6,8(17),12-pentaen-13-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(14R,16S)-18-oxo-1,11-diazapentacyclo[12.3.2.02,7.08,17.011,16]nonadeca-2,4,6,8(17),12-pentaen-13-yl]prop-2-enoate is COC(=O)/C=C/C1=CN2CCc3c4n(c5ccccc35)C(=O)C[C@H]1C[C@@H]42.
What is the InChIKey of methyl (E)-3-[(14R,16S)-18-oxo-1,11-diazapentacyclo[12.3.2.02,7.08,17.011,16]nonadeca-2,4,6,8(17),12-pentaen-13-yl]prop-2-enoate?
The InChIKey is OJTHLBLOFYKLMD-FLQAWWTRSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-26-20(25)7-6-13-12-22-9-8-16-15-4-2-3-5-17(15)23-19(24)11-14(13)10-18(22)21(16)23/h2-7,12,14,18H,8-11H2,1H3/b7-6+/t14-,18+/m1/s1.
What are the key properties of methyl (E)-3-[(14R,16S)-18-oxo-1,11-diazapentacyclo[12.3.2.02,7.08,17.011,16]nonadeca-2,4,6,8(17),12-pentaen-13-yl]prop-2-enoate?
methyl (E)-3-[(14R,16S)-18-oxo-1,11-diazapentacyclo[12.3.2.02,7.08,17.011,16]nonadeca-2,4,6,8(17),12-pentaen-13-yl]prop-2-enoate has a molecular weight of 348.40 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(14R,16S)-18-oxo-1,11-diazapentacyclo[12.3.2.02,7.08,17.011,16]nonadeca-2,4,6,8(17),12-pentaen-13-yl]prop-2-enoate is sourced from PubChem (CID 10593845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).