(9Z)-7-(2-cyclohexylethyl)-1,2-dimethyl-5-methylidene-2,3,4,6-tetrahydropyrido[3,2-e][1,3]diazocine

C20H31N3 — CID 174213483

IUPAC(9Z)-7-(2-cyclohexylethyl)-1,2-dimethyl-5-methylidene-2,3,4,6-tetrahydropyrido[3,2-e][1,3]diazocine
SMILESC=C1N/C(CCC2CCCCC2)=N\C=C/C2=C1CCC(C)N2C
InChIInChI=1S/C20H31N3/c1-15-9-11-18-16(2)22-20(21-14-13-19(18)23(15)3)12-10-17-7-5-4-6-8-17/h13-15,17H,2,4-12H2,1,3H3,(H,21,22)/b14-13-
InChIKeyYFLWNHSFHBFFQO-YPKPFQOOSA-N
MW313.49 g/mol
LogP4.74
Rot. Bonds3

About (9Z)-7-(2-cyclohexylethyl)-1,2-dimethyl-5-methylidene-2,3,4,6-tetrahydropyrido[3,2-e][1,3]diazocine

(9Z)-7-(2-cyclohexylethyl)-1,2-dimethyl-5-methylidene-2,3,4,6-tetrahydropyrido[3,2-e][1,3]diazocine (PubChem CID 174213483) has the molecular formula C20H31N3 and a molecular weight of 313.49 g/mol. Its IUPAC name is (9Z)-7-(2-cyclohexylethyl)-1,2-dimethyl-5-methylidene-2,3,4,6-tetrahydropyrido[3,2-e][1,3]diazocine.

Molecular Properties

Compound Name(9Z)-7-(2-cyclohexylethyl)-1,2-dimethyl-5-methylidene-2,3,4,6-tetrahydropyrido[3,2-e][1,3]diazocine
PubChem CID174213483
Molecular FormulaC20H31N3
Molecular Weight313.49 g/mol
Exact Mass313.25
IUPAC Name(9Z)-7-(2-cyclohexylethyl)-1,2-dimethyl-5-methylidene-2,3,4,6-tetrahydropyrido[3,2-e][1,3]diazocine
SMILESC=C1N/C(CCC2CCCCC2)=N\C=C/C2=C1CCC(C)N2C
InChIInChI=1S/C20H31N3/c1-15-9-11-18-16(2)22-20(21-14-13-19(18)23(15)3)12-10-17-7-5-4-6-8-17/h13-15,17H,2,4-12H2,1,3H3,(H,21,22)/b14-13-
InChIKeyYFLWNHSFHBFFQO-YPKPFQOOSA-N
XLogP4.74
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9Z)-7-(2-cyclohexylethyl)-1,2-dimethyl-5-methylidene-2,3,4,6-tetrahydropyrido[3,2-e][1,3]diazocine?
The IUPAC name of (9Z)-7-(2-cyclohexylethyl)-1,2-dimethyl-5-methylidene-2,3,4,6-tetrahydropyrido[3,2-e][1,3]diazocine (CID 174213483) is (9Z)-7-(2-cyclohexylethyl)-1,2-dimethyl-5-methylidene-2,3,4,6-tetrahydropyrido[3,2-e][1,3]diazocine.
What is the SMILES notation for (9Z)-7-(2-cyclohexylethyl)-1,2-dimethyl-5-methylidene-2,3,4,6-tetrahydropyrido[3,2-e][1,3]diazocine?
The canonical SMILES for (9Z)-7-(2-cyclohexylethyl)-1,2-dimethyl-5-methylidene-2,3,4,6-tetrahydropyrido[3,2-e][1,3]diazocine is C=C1N/C(CCC2CCCCC2)=N\C=C/C2=C1CCC(C)N2C.
What is the InChIKey of (9Z)-7-(2-cyclohexylethyl)-1,2-dimethyl-5-methylidene-2,3,4,6-tetrahydropyrido[3,2-e][1,3]diazocine?
The InChIKey is YFLWNHSFHBFFQO-YPKPFQOOSA-N. The full InChI is InChI=1S/C20H31N3/c1-15-9-11-18-16(2)22-20(21-14-13-19(18)23(15)3)12-10-17-7-5-4-6-8-17/h13-15,17H,2,4-12H2,1,3H3,(H,21,22)/b14-13-.
What are the key properties of (9Z)-7-(2-cyclohexylethyl)-1,2-dimethyl-5-methylidene-2,3,4,6-tetrahydropyrido[3,2-e][1,3]diazocine?
(9Z)-7-(2-cyclohexylethyl)-1,2-dimethyl-5-methylidene-2,3,4,6-tetrahydropyrido[3,2-e][1,3]diazocine has a molecular weight of 313.49 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-7-(2-cyclohexylethyl)-1,2-dimethyl-5-methylidene-2,3,4,6-tetrahydropyrido[3,2-e][1,3]diazocine is sourced from PubChem (CID 174213483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).