3-[(1E,4Z,6Z)-1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2-(3-hydroxypropyl)deca-1,4,6,9-tetraenyl]phenol

C32H40N2O2 — CID 167028410

IUPAC3-[(1E,4Z,6Z)-1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2-(3-hydroxypropyl)deca-1,4,6,9-tetraenyl]phenol
SMILESC=CC/C=C\C=C/C/C(CCCO)=C(\c1ccc(N2CCN(C3CC3)CC2)cc1)c1cccc(O)c1
InChIInChI=1S/C32H40N2O2/c1-2-3-4-5-6-7-10-26(12-9-24-35)32(28-11-8-13-31(36)25-28)27-14-16-29(17-15-27)33-20-22-34(23-21-33)30-18-19-30/h2,4-8,11,13-17,25,30,35-36H,1,3,9-10,12,18-24H2/b5-4-,7-6-,32-26-
InChIKeyNNERJJNAJDSYAY-QKGVAPSBSA-N
MW484.68 g/mol
LogP6.33
Rot. Bonds12

About 3-[(1E,4Z,6Z)-1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2-(3-hydroxypropyl)deca-1,4,6,9-tetraenyl]phenol

3-[(1E,4Z,6Z)-1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2-(3-hydroxypropyl)deca-1,4,6,9-tetraenyl]phenol (PubChem CID 167028410) has the molecular formula C32H40N2O2 and a molecular weight of 484.68 g/mol. Its IUPAC name is 3-[(1E,4Z,6Z)-1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2-(3-hydroxypropyl)deca-1,4,6,9-tetraenyl]phenol.

Molecular Properties

Compound Name3-[(1E,4Z,6Z)-1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2-(3-hydroxypropyl)deca-1,4,6,9-tetraenyl]phenol
PubChem CID167028410
Molecular FormulaC32H40N2O2
Molecular Weight484.68 g/mol
Exact Mass484.31
IUPAC Name3-[(1E,4Z,6Z)-1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2-(3-hydroxypropyl)deca-1,4,6,9-tetraenyl]phenol
SMILESC=CC/C=C\C=C/C/C(CCCO)=C(\c1ccc(N2CCN(C3CC3)CC2)cc1)c1cccc(O)c1
InChIInChI=1S/C32H40N2O2/c1-2-3-4-5-6-7-10-26(12-9-24-35)32(28-11-8-13-31(36)25-28)27-14-16-29(17-15-27)33-20-22-34(23-21-33)30-18-19-30/h2,4-8,11,13-17,25,30,35-36H,1,3,9-10,12,18-24H2/b5-4-,7-6-,32-26-
InChIKeyNNERJJNAJDSYAY-QKGVAPSBSA-N
XLogP6.33
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E,4Z,6Z)-1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2-(3-hydroxypropyl)deca-1,4,6,9-tetraenyl]phenol?
The IUPAC name of 3-[(1E,4Z,6Z)-1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2-(3-hydroxypropyl)deca-1,4,6,9-tetraenyl]phenol (CID 167028410) is 3-[(1E,4Z,6Z)-1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2-(3-hydroxypropyl)deca-1,4,6,9-tetraenyl]phenol.
What is the SMILES notation for 3-[(1E,4Z,6Z)-1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2-(3-hydroxypropyl)deca-1,4,6,9-tetraenyl]phenol?
The canonical SMILES for 3-[(1E,4Z,6Z)-1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2-(3-hydroxypropyl)deca-1,4,6,9-tetraenyl]phenol is C=CC/C=C\C=C/C/C(CCCO)=C(\c1ccc(N2CCN(C3CC3)CC2)cc1)c1cccc(O)c1.
What is the InChIKey of 3-[(1E,4Z,6Z)-1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2-(3-hydroxypropyl)deca-1,4,6,9-tetraenyl]phenol?
The InChIKey is NNERJJNAJDSYAY-QKGVAPSBSA-N. The full InChI is InChI=1S/C32H40N2O2/c1-2-3-4-5-6-7-10-26(12-9-24-35)32(28-11-8-13-31(36)25-28)27-14-16-29(17-15-27)33-20-22-34(23-21-33)30-18-19-30/h2,4-8,11,13-17,25,30,35-36H,1,3,9-10,12,18-24H2/b5-4-,7-6-,32-26-.
What are the key properties of 3-[(1E,4Z,6Z)-1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2-(3-hydroxypropyl)deca-1,4,6,9-tetraenyl]phenol?
3-[(1E,4Z,6Z)-1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2-(3-hydroxypropyl)deca-1,4,6,9-tetraenyl]phenol has a molecular weight of 484.68 g/mol, XLogP of 6.33, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,4Z,6Z)-1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2-(3-hydroxypropyl)deca-1,4,6,9-tetraenyl]phenol is sourced from PubChem (CID 167028410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).