4-[(1Z,3E,5Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-2-(3-hydroxypropyl)-3-methylhepta-1,3,5-trienyl]phenol

C32H42N2O3 — CID 138493189

IUPAC4-[(1Z,3E,5Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-2-(3-hydroxypropyl)-3-methylhepta-1,3,5-trienyl]phenol
SMILESC/C=C\C=C(C)\C(CCCO)=C(\c1ccc(O)cc1)c1ccc(OCCN2CCC3(CCNC3)C2)cc1
InChIInChI=1S/C32H42N2O3/c1-3-4-6-25(2)30(7-5-21-35)31(26-8-12-28(36)13-9-26)27-10-14-29(15-11-27)37-22-20-34-19-17-32(24-34)16-18-33-23-32/h3-4,6,8-15,33,35-36H,5,7,16-24H2,1-2H3/b4-3-,25-6+,31-30-
InChIKeyMHBIJWKRKMVQFE-RXAUVPEYSA-N
MW502.70 g/mol
LogP5.55
Rot. Bonds11

About 4-[(1Z,3E,5Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-2-(3-hydroxypropyl)-3-methylhepta-1,3,5-trienyl]phenol

4-[(1Z,3E,5Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-2-(3-hydroxypropyl)-3-methylhepta-1,3,5-trienyl]phenol (PubChem CID 138493189) has the molecular formula C32H42N2O3 and a molecular weight of 502.70 g/mol. Its IUPAC name is 4-[(1Z,3E,5Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-2-(3-hydroxypropyl)-3-methylhepta-1,3,5-trienyl]phenol.

Molecular Properties

Compound Name4-[(1Z,3E,5Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-2-(3-hydroxypropyl)-3-methylhepta-1,3,5-trienyl]phenol
PubChem CID138493189
Molecular FormulaC32H42N2O3
Molecular Weight502.70 g/mol
Exact Mass502.32
IUPAC Name4-[(1Z,3E,5Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-2-(3-hydroxypropyl)-3-methylhepta-1,3,5-trienyl]phenol
SMILESC/C=C\C=C(C)\C(CCCO)=C(\c1ccc(O)cc1)c1ccc(OCCN2CCC3(CCNC3)C2)cc1
InChIInChI=1S/C32H42N2O3/c1-3-4-6-25(2)30(7-5-21-35)31(26-8-12-28(36)13-9-26)27-10-14-29(15-11-27)37-22-20-34-19-17-32(24-34)16-18-33-23-32/h3-4,6,8-15,33,35-36H,5,7,16-24H2,1-2H3/b4-3-,25-6+,31-30-
InChIKeyMHBIJWKRKMVQFE-RXAUVPEYSA-N
XLogP5.55
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1Z,3E,5Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-2-(3-hydroxypropyl)-3-methylhepta-1,3,5-trienyl]phenol?
The IUPAC name of 4-[(1Z,3E,5Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-2-(3-hydroxypropyl)-3-methylhepta-1,3,5-trienyl]phenol (CID 138493189) is 4-[(1Z,3E,5Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-2-(3-hydroxypropyl)-3-methylhepta-1,3,5-trienyl]phenol.
What is the SMILES notation for 4-[(1Z,3E,5Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-2-(3-hydroxypropyl)-3-methylhepta-1,3,5-trienyl]phenol?
The canonical SMILES for 4-[(1Z,3E,5Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-2-(3-hydroxypropyl)-3-methylhepta-1,3,5-trienyl]phenol is C/C=C\C=C(C)\C(CCCO)=C(\c1ccc(O)cc1)c1ccc(OCCN2CCC3(CCNC3)C2)cc1.
What is the InChIKey of 4-[(1Z,3E,5Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-2-(3-hydroxypropyl)-3-methylhepta-1,3,5-trienyl]phenol?
The InChIKey is MHBIJWKRKMVQFE-RXAUVPEYSA-N. The full InChI is InChI=1S/C32H42N2O3/c1-3-4-6-25(2)30(7-5-21-35)31(26-8-12-28(36)13-9-26)27-10-14-29(15-11-27)37-22-20-34-19-17-32(24-34)16-18-33-23-32/h3-4,6,8-15,33,35-36H,5,7,16-24H2,1-2H3/b4-3-,25-6+,31-30-.
What are the key properties of 4-[(1Z,3E,5Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-2-(3-hydroxypropyl)-3-methylhepta-1,3,5-trienyl]phenol?
4-[(1Z,3E,5Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-2-(3-hydroxypropyl)-3-methylhepta-1,3,5-trienyl]phenol has a molecular weight of 502.70 g/mol, XLogP of 5.55, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z,3E,5Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-2-(3-hydroxypropyl)-3-methylhepta-1,3,5-trienyl]phenol is sourced from PubChem (CID 138493189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).