(E)-7-methyl-3-(7-methylcyclohepta-1,3,5,6-tetraen-1-yl)-8-[4-(5-methylcyclohepta-1,4,6-trien-1-yl)oxypiperidin-1-yl]oct-3-en-2-one

C30H39NO2 — CID 143502598

IUPAC(E)-7-methyl-3-(7-methylcyclohepta-1,3,5,6-tetraen-1-yl)-8-[4-(5-methylcyclohepta-1,4,6-trien-1-yl)oxypiperidin-1-yl]oct-3-en-2-one
SMILESCC(=O)/C(=C/CCC(C)CN1CCC(OC2=CCC=C(C)C=C2)CC1)C1=CC=CC=C=C1C
InChIInChI=1S/C30H39NO2/c1-23-10-8-13-27(17-16-23)33-28-18-20-31(21-19-28)22-24(2)11-9-15-30(26(4)32)29-14-7-5-6-12-25(29)3/h5-7,10,13-17,24,28H,8-9,11,18-22H2,1-4H3/b30-15-
InChIKeyJPLODNMGZXQSEW-MNDYBZJGSA-N
MW445.65 g/mol
LogP6.79
Rot. Bonds9

About (E)-7-methyl-3-(7-methylcyclohepta-1,3,5,6-tetraen-1-yl)-8-[4-(5-methylcyclohepta-1,4,6-trien-1-yl)oxypiperidin-1-yl]oct-3-en-2-one

(E)-7-methyl-3-(7-methylcyclohepta-1,3,5,6-tetraen-1-yl)-8-[4-(5-methylcyclohepta-1,4,6-trien-1-yl)oxypiperidin-1-yl]oct-3-en-2-one (PubChem CID 143502598) has the molecular formula C30H39NO2 and a molecular weight of 445.65 g/mol. Its IUPAC name is (E)-7-methyl-3-(7-methylcyclohepta-1,3,5,6-tetraen-1-yl)-8-[4-(5-methylcyclohepta-1,4,6-trien-1-yl)oxypiperidin-1-yl]oct-3-en-2-one.

Molecular Properties

Compound Name(E)-7-methyl-3-(7-methylcyclohepta-1,3,5,6-tetraen-1-yl)-8-[4-(5-methylcyclohepta-1,4,6-trien-1-yl)oxypiperidin-1-yl]oct-3-en-2-one
PubChem CID143502598
Molecular FormulaC30H39NO2
Molecular Weight445.65 g/mol
Exact Mass445.30
IUPAC Name(E)-7-methyl-3-(7-methylcyclohepta-1,3,5,6-tetraen-1-yl)-8-[4-(5-methylcyclohepta-1,4,6-trien-1-yl)oxypiperidin-1-yl]oct-3-en-2-one
SMILESCC(=O)/C(=C/CCC(C)CN1CCC(OC2=CCC=C(C)C=C2)CC1)C1=CC=CC=C=C1C
InChIInChI=1S/C30H39NO2/c1-23-10-8-13-27(17-16-23)33-28-18-20-31(21-19-28)22-24(2)11-9-15-30(26(4)32)29-14-7-5-6-12-25(29)3/h5-7,10,13-17,24,28H,8-9,11,18-22H2,1-4H3/b30-15-
InChIKeyJPLODNMGZXQSEW-MNDYBZJGSA-N
XLogP6.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.65
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-7-methyl-3-(7-methylcyclohepta-1,3,5,6-tetraen-1-yl)-8-[4-(5-methylcyclohepta-1,4,6-trien-1-yl)oxypiperidin-1-yl]oct-3-en-2-one?
The IUPAC name of (E)-7-methyl-3-(7-methylcyclohepta-1,3,5,6-tetraen-1-yl)-8-[4-(5-methylcyclohepta-1,4,6-trien-1-yl)oxypiperidin-1-yl]oct-3-en-2-one (CID 143502598) is (E)-7-methyl-3-(7-methylcyclohepta-1,3,5,6-tetraen-1-yl)-8-[4-(5-methylcyclohepta-1,4,6-trien-1-yl)oxypiperidin-1-yl]oct-3-en-2-one.
What is the SMILES notation for (E)-7-methyl-3-(7-methylcyclohepta-1,3,5,6-tetraen-1-yl)-8-[4-(5-methylcyclohepta-1,4,6-trien-1-yl)oxypiperidin-1-yl]oct-3-en-2-one?
The canonical SMILES for (E)-7-methyl-3-(7-methylcyclohepta-1,3,5,6-tetraen-1-yl)-8-[4-(5-methylcyclohepta-1,4,6-trien-1-yl)oxypiperidin-1-yl]oct-3-en-2-one is CC(=O)/C(=C/CCC(C)CN1CCC(OC2=CCC=C(C)C=C2)CC1)C1=CC=CC=C=C1C.
What is the InChIKey of (E)-7-methyl-3-(7-methylcyclohepta-1,3,5,6-tetraen-1-yl)-8-[4-(5-methylcyclohepta-1,4,6-trien-1-yl)oxypiperidin-1-yl]oct-3-en-2-one?
The InChIKey is JPLODNMGZXQSEW-MNDYBZJGSA-N. The full InChI is InChI=1S/C30H39NO2/c1-23-10-8-13-27(17-16-23)33-28-18-20-31(21-19-28)22-24(2)11-9-15-30(26(4)32)29-14-7-5-6-12-25(29)3/h5-7,10,13-17,24,28H,8-9,11,18-22H2,1-4H3/b30-15-.
What are the key properties of (E)-7-methyl-3-(7-methylcyclohepta-1,3,5,6-tetraen-1-yl)-8-[4-(5-methylcyclohepta-1,4,6-trien-1-yl)oxypiperidin-1-yl]oct-3-en-2-one?
(E)-7-methyl-3-(7-methylcyclohepta-1,3,5,6-tetraen-1-yl)-8-[4-(5-methylcyclohepta-1,4,6-trien-1-yl)oxypiperidin-1-yl]oct-3-en-2-one has a molecular weight of 445.65 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-methyl-3-(7-methylcyclohepta-1,3,5,6-tetraen-1-yl)-8-[4-(5-methylcyclohepta-1,4,6-trien-1-yl)oxypiperidin-1-yl]oct-3-en-2-one is sourced from PubChem (CID 143502598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).