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

C28H30N2O5 — CID 3071083

IUPAC4-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
SMILESCC1(C)CC(=O)n2c3c(c4ccccc42)CCN(Cc2ccccc2)C3C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C24H26N2O.C4H4O4/c1-24(2)14-21-23-19(12-13-25(21)16-17-8-4-3-5-9-17)18-10-6-7-11-20(18)26(23)22(27)15-24;5-3(6)1-2-4(7)8/h3-11,21H,12-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyDKLTYZPJXTYYOD-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.91
Rot. Bonds4

About 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

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 (PubChem CID 3071083) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID3071083
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name4-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
SMILESCC1(C)CC(=O)n2c3c(c4ccccc42)CCN(Cc2ccccc2)C3C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C24H26N2O.C4H4O4/c1-24(2)14-21-23-19(12-13-25(21)16-17-8-4-3-5-9-17)18-10-6-7-11-20(18)26(23)22(27)15-24;5-3(6)1-2-4(7)8/h3-11,21H,12-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyDKLTYZPJXTYYOD-UHFFFAOYSA-N
XLogP4.91
TPSA99.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(E)-but-2-enedioic acid;7,7-dimethyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-9-one
CID 6448433
6-benzyl-3-(2-hydroxyethyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
CID 20513224
6-(2-oxopropyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
CID 3049895
4-ethyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-9-one
CID 23336496
(13S,15S,19S)-15-ethyl-13-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one
CID 10063993
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
6-(cyclohexylmethyl)-3-methyl-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
CID 20513193
(5R)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene
CID 1378091
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
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
15-ethyl-14-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one
CID 159268452

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC(=O)n2c3c(c4ccccc42)CCN(Cc2ccccc2)C3C1.O=C(O)C=CC(=O)O.
What is the InChIKey of 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?
The InChIKey is DKLTYZPJXTYYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O.C4H4O4/c1-24(2)14-21-23-19(12-13-25(21)16-17-8-4-3-5-9-17)18-10-6-7-11-20(18)26(23)22(27)15-24;5-3(6)1-2-4(7)8/h3-11,21H,12-16H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of 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?
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 has a molecular weight of 474.56 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3071083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).