(1S,9S)-8,16-dimethyl-13-methylidene-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene

C17H22N2 — CID 118909073

IUPAC(1S,9S)-8,16-dimethyl-13-methylidene-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene
SMILESC=C1CCC[C@@]23N(C)CC[C@@]12c1ccccc1N3C
InChIInChI=1S/C17H22N2/c1-13-7-6-10-17-16(13,11-12-18(17)2)14-8-4-5-9-15(14)19(17)3/h4-5,8-9H,1,6-7,10-12H2,2-3H3/t16-,17-/m0/s1
InChIKeyKIOWGZRBYYPTON-IRXDYDNUSA-N
MW254.38 g/mol
LogP3.15
Rot. Bonds

About (1S,9S)-8,16-dimethyl-13-methylidene-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene

(1S,9S)-8,16-dimethyl-13-methylidene-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene (PubChem CID 118909073) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is (1S,9S)-8,16-dimethyl-13-methylidene-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,9S)-8,16-dimethyl-13-methylidene-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene
PubChem CID118909073
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name(1S,9S)-8,16-dimethyl-13-methylidene-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene
SMILESC=C1CCC[C@@]23N(C)CC[C@@]12c1ccccc1N3C
InChIInChI=1S/C17H22N2/c1-13-7-6-10-17-16(13,11-12-18(17)2)14-8-4-5-9-15(14)19(17)3/h4-5,8-9H,1,6-7,10-12H2,2-3H3/t16-,17-/m0/s1
InChIKeyKIOWGZRBYYPTON-IRXDYDNUSA-N
XLogP3.15
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-8,16-dimethyl-13-methylidene-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene?
The IUPAC name of (1S,9S)-8,16-dimethyl-13-methylidene-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene (CID 118909073) is (1S,9S)-8,16-dimethyl-13-methylidene-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene.
What is the SMILES notation for (1S,9S)-8,16-dimethyl-13-methylidene-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene?
The canonical SMILES for (1S,9S)-8,16-dimethyl-13-methylidene-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene is C=C1CCC[C@@]23N(C)CC[C@@]12c1ccccc1N3C.
What is the InChIKey of (1S,9S)-8,16-dimethyl-13-methylidene-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene?
The InChIKey is KIOWGZRBYYPTON-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H22N2/c1-13-7-6-10-17-16(13,11-12-18(17)2)14-8-4-5-9-15(14)19(17)3/h4-5,8-9H,1,6-7,10-12H2,2-3H3/t16-,17-/m0/s1.
What are the key properties of (1S,9S)-8,16-dimethyl-13-methylidene-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene?
(1S,9S)-8,16-dimethyl-13-methylidene-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene has a molecular weight of 254.38 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-8,16-dimethyl-13-methylidene-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene is sourced from PubChem (CID 118909073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).