(2E,4E,6E,8E)-3,7-dimethyl-1-(4-piperidin-1-ylpiperidin-1-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one

C30H46N2O — CID 71529092

IUPAC(2E,4E,6E,8E)-3,7-dimethyl-1-(4-piperidin-1-ylpiperidin-1-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N2CCC(N3CCCCC3)CC2)C(C)(C)CCC1
InChIInChI=1S/C30H46N2O/c1-24(14-15-28-26(3)13-10-18-30(28,4)5)11-9-12-25(2)23-29(33)32-21-16-27(17-22-32)31-19-7-6-8-20-31/h9,11-12,14-15,23,27H,6-8,10,13,16-22H2,1-5H3/b12-9+,15-14+,24-11+,25-23+
InChIKeyGVPZQRLPQCLULE-RTIXDFNESA-N
MW450.71 g/mol
LogP6.99
Rot. Bonds6

About (2E,4E,6E,8E)-3,7-dimethyl-1-(4-piperidin-1-ylpiperidin-1-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one

(2E,4E,6E,8E)-3,7-dimethyl-1-(4-piperidin-1-ylpiperidin-1-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one (PubChem CID 71529092) has the molecular formula C30H46N2O and a molecular weight of 450.71 g/mol. Its IUPAC name is (2E,4E,6E,8E)-3,7-dimethyl-1-(4-piperidin-1-ylpiperidin-1-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one.

Molecular Properties

Compound Name(2E,4E,6E,8E)-3,7-dimethyl-1-(4-piperidin-1-ylpiperidin-1-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
PubChem CID71529092
Molecular FormulaC30H46N2O
Molecular Weight450.71 g/mol
Exact Mass450.36
IUPAC Name(2E,4E,6E,8E)-3,7-dimethyl-1-(4-piperidin-1-ylpiperidin-1-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N2CCC(N3CCCCC3)CC2)C(C)(C)CCC1
InChIInChI=1S/C30H46N2O/c1-24(14-15-28-26(3)13-10-18-30(28,4)5)11-9-12-25(2)23-29(33)32-21-16-27(17-22-32)31-19-7-6-8-20-31/h9,11-12,14-15,23,27H,6-8,10,13,16-22H2,1-5H3/b12-9+,15-14+,24-11+,25-23+
InChIKeyGVPZQRLPQCLULE-RTIXDFNESA-N
XLogP6.99
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.71
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4E,6E,8E)-3,7-dimethyl-1-(4-piperidin-1-ylpiperidin-1-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one with MolForge

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Related Compounds

(2E,4E,6E,8E)-1-(4-hydroxypiperidin-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
CID 56673340
(2E,4E,6Z,8E)-3,7-dimethyl-1-(7-methylidene-5-azaspiro[2.4]heptan-5-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
CID 161097023
(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 157286285
(5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 123976151
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl iodide
CID 89435717
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydron
CID 87908258
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;methanol
CID 175522438
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 7364357
sodium;(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydride
CID 174585390
sodium (6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 87392324
(2E,4E,6E,8E)-N-[(1R,2R)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]cyclohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 177471583
(2E,4E,6E,8E)-1-imidazol-1-yl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
CID 11382535

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-1-(4-piperidin-1-ylpiperidin-1-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
The IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-1-(4-piperidin-1-ylpiperidin-1-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one (CID 71529092) is (2E,4E,6E,8E)-3,7-dimethyl-1-(4-piperidin-1-ylpiperidin-1-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one.
What is the SMILES notation for (2E,4E,6E,8E)-3,7-dimethyl-1-(4-piperidin-1-ylpiperidin-1-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
The canonical SMILES for (2E,4E,6E,8E)-3,7-dimethyl-1-(4-piperidin-1-ylpiperidin-1-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N2CCC(N3CCCCC3)CC2)C(C)(C)CCC1.
What is the InChIKey of (2E,4E,6E,8E)-3,7-dimethyl-1-(4-piperidin-1-ylpiperidin-1-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
The InChIKey is GVPZQRLPQCLULE-RTIXDFNESA-N. The full InChI is InChI=1S/C30H46N2O/c1-24(14-15-28-26(3)13-10-18-30(28,4)5)11-9-12-25(2)23-29(33)32-21-16-27(17-22-32)31-19-7-6-8-20-31/h9,11-12,14-15,23,27H,6-8,10,13,16-22H2,1-5H3/b12-9+,15-14+,24-11+,25-23+.
What are the key properties of (2E,4E,6E,8E)-3,7-dimethyl-1-(4-piperidin-1-ylpiperidin-1-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
(2E,4E,6E,8E)-3,7-dimethyl-1-(4-piperidin-1-ylpiperidin-1-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one has a molecular weight of 450.71 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-3,7-dimethyl-1-(4-piperidin-1-ylpiperidin-1-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one is sourced from PubChem (CID 71529092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).