(4Z,6Z)-19,19-dimethyl-3-methylidene-8-azatetracyclo[10.7.0.02,9.013,18]nonadeca-1(12),2(9),4,6,10,13(18),14-heptaene

C21H21N — CID 144511998

IUPAC(4Z,6Z)-19,19-dimethyl-3-methylidene-8-azatetracyclo[10.7.0.02,9.013,18]nonadeca-1(12),2(9),4,6,10,13(18),14-heptaene
SMILESC=C1/C=C\C=C/Nc2ccc3c(c21)C(C)(C)C1=C3C=CCC1
InChIInChI=1S/C21H21N/c1-14-8-6-7-13-22-18-12-11-16-15-9-4-5-10-17(15)21(2,3)20(16)19(14)18/h4,6-9,11-13,22H,1,5,10H2,2-3H3/b8-6-,13-7-
InChIKeyFSYAUMHKVPHHEC-HFMVYMOUSA-N
MW287.41 g/mol
LogP5.59
Rot. Bonds

About (4Z,6Z)-19,19-dimethyl-3-methylidene-8-azatetracyclo[10.7.0.02,9.013,18]nonadeca-1(12),2(9),4,6,10,13(18),14-heptaene

(4Z,6Z)-19,19-dimethyl-3-methylidene-8-azatetracyclo[10.7.0.02,9.013,18]nonadeca-1(12),2(9),4,6,10,13(18),14-heptaene (PubChem CID 144511998) has the molecular formula C21H21N and a molecular weight of 287.41 g/mol. Its IUPAC name is (4Z,6Z)-19,19-dimethyl-3-methylidene-8-azatetracyclo[10.7.0.02,9.013,18]nonadeca-1(12),2(9),4,6,10,13(18),14-heptaene.

Molecular Properties

Compound Name(4Z,6Z)-19,19-dimethyl-3-methylidene-8-azatetracyclo[10.7.0.02,9.013,18]nonadeca-1(12),2(9),4,6,10,13(18),14-heptaene
PubChem CID144511998
Molecular FormulaC21H21N
Molecular Weight287.41 g/mol
Exact Mass287.17
IUPAC Name(4Z,6Z)-19,19-dimethyl-3-methylidene-8-azatetracyclo[10.7.0.02,9.013,18]nonadeca-1(12),2(9),4,6,10,13(18),14-heptaene
SMILESC=C1/C=C\C=C/Nc2ccc3c(c21)C(C)(C)C1=C3C=CCC1
InChIInChI=1S/C21H21N/c1-14-8-6-7-13-22-18-12-11-16-15-9-4-5-10-17(15)21(2,3)20(16)19(14)18/h4,6-9,11-13,22H,1,5,10H2,2-3H3/b8-6-,13-7-
InChIKeyFSYAUMHKVPHHEC-HFMVYMOUSA-N
XLogP5.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.41
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (4Z,6Z)-19,19-dimethyl-3-methylidene-8-azatetracyclo[10.7.0.02,9.013,18]nonadeca-1(12),2(9),4,6,10,13(18),14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z,6Z)-19,19-dimethyl-3-methylidene-8-azatetracyclo[10.7.0.02,9.013,18]nonadeca-1(12),2(9),4,6,10,13(18),14-heptaene?
The IUPAC name of (4Z,6Z)-19,19-dimethyl-3-methylidene-8-azatetracyclo[10.7.0.02,9.013,18]nonadeca-1(12),2(9),4,6,10,13(18),14-heptaene (CID 144511998) is (4Z,6Z)-19,19-dimethyl-3-methylidene-8-azatetracyclo[10.7.0.02,9.013,18]nonadeca-1(12),2(9),4,6,10,13(18),14-heptaene.
What is the SMILES notation for (4Z,6Z)-19,19-dimethyl-3-methylidene-8-azatetracyclo[10.7.0.02,9.013,18]nonadeca-1(12),2(9),4,6,10,13(18),14-heptaene?
The canonical SMILES for (4Z,6Z)-19,19-dimethyl-3-methylidene-8-azatetracyclo[10.7.0.02,9.013,18]nonadeca-1(12),2(9),4,6,10,13(18),14-heptaene is C=C1/C=C\C=C/Nc2ccc3c(c21)C(C)(C)C1=C3C=CCC1.
What is the InChIKey of (4Z,6Z)-19,19-dimethyl-3-methylidene-8-azatetracyclo[10.7.0.02,9.013,18]nonadeca-1(12),2(9),4,6,10,13(18),14-heptaene?
The InChIKey is FSYAUMHKVPHHEC-HFMVYMOUSA-N. The full InChI is InChI=1S/C21H21N/c1-14-8-6-7-13-22-18-12-11-16-15-9-4-5-10-17(15)21(2,3)20(16)19(14)18/h4,6-9,11-13,22H,1,5,10H2,2-3H3/b8-6-,13-7-.
What are the key properties of (4Z,6Z)-19,19-dimethyl-3-methylidene-8-azatetracyclo[10.7.0.02,9.013,18]nonadeca-1(12),2(9),4,6,10,13(18),14-heptaene?
(4Z,6Z)-19,19-dimethyl-3-methylidene-8-azatetracyclo[10.7.0.02,9.013,18]nonadeca-1(12),2(9),4,6,10,13(18),14-heptaene has a molecular weight of 287.41 g/mol, XLogP of 5.59, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6Z)-19,19-dimethyl-3-methylidene-8-azatetracyclo[10.7.0.02,9.013,18]nonadeca-1(12),2(9),4,6,10,13(18),14-heptaene is sourced from PubChem (CID 144511998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).