(4Z,6Z)-1-ethyl-2-[(3S)-3-(4-methylcyclohepta-2,4,6-trien-1-yl)pentyl]-8-methylidene-2,3-dihydroazocine

C23H33N — CID 126552132

IUPAC(4Z,6Z)-1-ethyl-2-[(3S)-3-(4-methylcyclohepta-2,4,6-trien-1-yl)pentyl]-8-methylidene-2,3-dihydroazocine
SMILESC=C1/C=C\C=C/CC(CC[C@H](CC)C2C=CC=C(C)C=C2)N1CC
InChIInChI=1S/C23H33N/c1-5-21(22-13-10-11-19(3)15-16-22)17-18-23-14-9-7-8-12-20(4)24(23)6-2/h7-13,15-16,21-23H,4-6,14,17-18H2,1-3H3/b9-7-,12-8-/t21-,22?,23?/m0/s1
InChIKeyDLCLBUNZSZFVPY-DOMUHKQNSA-N
MW323.52 g/mol
LogP6.20
Rot. Bonds6

About (4Z,6Z)-1-ethyl-2-[(3S)-3-(4-methylcyclohepta-2,4,6-trien-1-yl)pentyl]-8-methylidene-2,3-dihydroazocine

(4Z,6Z)-1-ethyl-2-[(3S)-3-(4-methylcyclohepta-2,4,6-trien-1-yl)pentyl]-8-methylidene-2,3-dihydroazocine (PubChem CID 126552132) has the molecular formula C23H33N and a molecular weight of 323.52 g/mol. Its IUPAC name is (4Z,6Z)-1-ethyl-2-[(3S)-3-(4-methylcyclohepta-2,4,6-trien-1-yl)pentyl]-8-methylidene-2,3-dihydroazocine.

Molecular Properties

Compound Name(4Z,6Z)-1-ethyl-2-[(3S)-3-(4-methylcyclohepta-2,4,6-trien-1-yl)pentyl]-8-methylidene-2,3-dihydroazocine
PubChem CID126552132
Molecular FormulaC23H33N
Molecular Weight323.52 g/mol
Exact Mass323.26
IUPAC Name(4Z,6Z)-1-ethyl-2-[(3S)-3-(4-methylcyclohepta-2,4,6-trien-1-yl)pentyl]-8-methylidene-2,3-dihydroazocine
SMILESC=C1/C=C\C=C/CC(CC[C@H](CC)C2C=CC=C(C)C=C2)N1CC
InChIInChI=1S/C23H33N/c1-5-21(22-13-10-11-19(3)15-16-22)17-18-23-14-9-7-8-12-20(4)24(23)6-2/h7-13,15-16,21-23H,4-6,14,17-18H2,1-3H3/b9-7-,12-8-/t21-,22?,23?/m0/s1
InChIKeyDLCLBUNZSZFVPY-DOMUHKQNSA-N
XLogP6.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.52
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4Z,6Z)-1-ethyl-2-[(3S)-3-(4-methylcyclohepta-2,4,6-trien-1-yl)pentyl]-8-methylidene-2,3-dihydroazocine?
The IUPAC name of (4Z,6Z)-1-ethyl-2-[(3S)-3-(4-methylcyclohepta-2,4,6-trien-1-yl)pentyl]-8-methylidene-2,3-dihydroazocine (CID 126552132) is (4Z,6Z)-1-ethyl-2-[(3S)-3-(4-methylcyclohepta-2,4,6-trien-1-yl)pentyl]-8-methylidene-2,3-dihydroazocine.
What is the SMILES notation for (4Z,6Z)-1-ethyl-2-[(3S)-3-(4-methylcyclohepta-2,4,6-trien-1-yl)pentyl]-8-methylidene-2,3-dihydroazocine?
The canonical SMILES for (4Z,6Z)-1-ethyl-2-[(3S)-3-(4-methylcyclohepta-2,4,6-trien-1-yl)pentyl]-8-methylidene-2,3-dihydroazocine is C=C1/C=C\C=C/CC(CC[C@H](CC)C2C=CC=C(C)C=C2)N1CC.
What is the InChIKey of (4Z,6Z)-1-ethyl-2-[(3S)-3-(4-methylcyclohepta-2,4,6-trien-1-yl)pentyl]-8-methylidene-2,3-dihydroazocine?
The InChIKey is DLCLBUNZSZFVPY-DOMUHKQNSA-N. The full InChI is InChI=1S/C23H33N/c1-5-21(22-13-10-11-19(3)15-16-22)17-18-23-14-9-7-8-12-20(4)24(23)6-2/h7-13,15-16,21-23H,4-6,14,17-18H2,1-3H3/b9-7-,12-8-/t21-,22?,23?/m0/s1.
What are the key properties of (4Z,6Z)-1-ethyl-2-[(3S)-3-(4-methylcyclohepta-2,4,6-trien-1-yl)pentyl]-8-methylidene-2,3-dihydroazocine?
(4Z,6Z)-1-ethyl-2-[(3S)-3-(4-methylcyclohepta-2,4,6-trien-1-yl)pentyl]-8-methylidene-2,3-dihydroazocine has a molecular weight of 323.52 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6Z)-1-ethyl-2-[(3S)-3-(4-methylcyclohepta-2,4,6-trien-1-yl)pentyl]-8-methylidene-2,3-dihydroazocine is sourced from PubChem (CID 126552132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).