5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;(3Z,5Z)-2-methylhepta-1,3,5-triene

C25H35NO3 — CID 143241157

IUPAC5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;(3Z,5Z)-2-methylhepta-1,3,5-triene
SMILESC=C(C)/C=C\C=C/C.COc1cc2c(cc1OC)C(=O)C(CC1CCNCC1)C2
InChIInChI=1S/C17H23NO3.C8H12/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2;1-4-5-6-7-8(2)3/h9-11,13,18H,3-8H2,1-2H3;4-7H,2H2,1,3H3/b;5-4-,7-6-
InChIKeyDWKXMRPSGGYMHN-ZBRBURFXSA-N
MW397.56 g/mol
LogP5.14
Rot. Bonds6

About 5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;(3Z,5Z)-2-methylhepta-1,3,5-triene

5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;(3Z,5Z)-2-methylhepta-1,3,5-triene (PubChem CID 143241157) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is 5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;(3Z,5Z)-2-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;(3Z,5Z)-2-methylhepta-1,3,5-triene
PubChem CID143241157
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Name5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;(3Z,5Z)-2-methylhepta-1,3,5-triene
SMILESC=C(C)/C=C\C=C/C.COc1cc2c(cc1OC)C(=O)C(CC1CCNCC1)C2
InChIInChI=1S/C17H23NO3.C8H12/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2;1-4-5-6-7-8(2)3/h9-11,13,18H,3-8H2,1-2H3;4-7H,2H2,1,3H3/b;5-4-,7-6-
InChIKeyDWKXMRPSGGYMHN-ZBRBURFXSA-N
XLogP5.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;(3Z,5Z)-2-methylhepta-1,3,5-triene?
The IUPAC name of 5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;(3Z,5Z)-2-methylhepta-1,3,5-triene (CID 143241157) is 5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;(3Z,5Z)-2-methylhepta-1,3,5-triene.
What is the SMILES notation for 5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;(3Z,5Z)-2-methylhepta-1,3,5-triene?
The canonical SMILES for 5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;(3Z,5Z)-2-methylhepta-1,3,5-triene is C=C(C)/C=C\C=C/C.COc1cc2c(cc1OC)C(=O)C(CC1CCNCC1)C2.
What is the InChIKey of 5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;(3Z,5Z)-2-methylhepta-1,3,5-triene?
The InChIKey is DWKXMRPSGGYMHN-ZBRBURFXSA-N. The full InChI is InChI=1S/C17H23NO3.C8H12/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2;1-4-5-6-7-8(2)3/h9-11,13,18H,3-8H2,1-2H3;4-7H,2H2,1,3H3/b;5-4-,7-6-.
What are the key properties of 5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;(3Z,5Z)-2-methylhepta-1,3,5-triene?
5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;(3Z,5Z)-2-methylhepta-1,3,5-triene has a molecular weight of 397.56 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;(3Z,5Z)-2-methylhepta-1,3,5-triene is sourced from PubChem (CID 143241157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).