(1S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-3-(methoxymethyl)-1-pyridin-2-ylhepta-3,4-diene-1,7-diol

C22H27NO5 — CID 23919658

IUPAC(1S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-3-(methoxymethyl)-1-pyridin-2-ylhepta-3,4-diene-1,7-diol
SMILESCOCC(=C=CC[C@H](O)c1ccc(OCCO)cc1)C[C@H](O)c1ccccn1
InChIInChI=1S/C22H27NO5/c1-27-16-17(15-22(26)20-6-2-3-12-23-20)5-4-7-21(25)18-8-10-19(11-9-18)28-14-13-24/h2-4,6,8-12,21-22,24-26H,7,13-16H2,1H3/t5?,21-,22-/m0/s1
InChIKeyMPWSYXUCGUGAOZ-CJLBCFEASA-N
MW385.46 g/mol
LogP2.73
Rot. Bonds11

About (1S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-3-(methoxymethyl)-1-pyridin-2-ylhepta-3,4-diene-1,7-diol

(1S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-3-(methoxymethyl)-1-pyridin-2-ylhepta-3,4-diene-1,7-diol (PubChem CID 23919658) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is (1S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-3-(methoxymethyl)-1-pyridin-2-ylhepta-3,4-diene-1,7-diol.

Molecular Properties

Compound Name(1S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-3-(methoxymethyl)-1-pyridin-2-ylhepta-3,4-diene-1,7-diol
PubChem CID23919658
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name(1S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-3-(methoxymethyl)-1-pyridin-2-ylhepta-3,4-diene-1,7-diol
SMILESCOCC(=C=CC[C@H](O)c1ccc(OCCO)cc1)C[C@H](O)c1ccccn1
InChIInChI=1S/C22H27NO5/c1-27-16-17(15-22(26)20-6-2-3-12-23-20)5-4-7-21(25)18-8-10-19(11-9-18)28-14-13-24/h2-4,6,8-12,21-22,24-26H,7,13-16H2,1H3/t5?,21-,22-/m0/s1
InChIKeyMPWSYXUCGUGAOZ-CJLBCFEASA-N
XLogP2.73
TPSA92.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-3-(methoxymethyl)-1-pyridin-2-ylhepta-3,4-diene-1,7-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

alpha-(3,4-Dimethoxyphenyl)-6,7-dimethoxy-1-isoquinolinemethanol
CID 275192
Pyridine, 2-(4-ethoxyphenyl)-5-pentyl-
CID 3126242
6-(4-Heptoxyphenyl)-3-pyridinecarbonitrile
CID 3126290
(6-Phenoxypyridin-3-yl)methanol
CID 2776502
alpha-(4-Methoxyphenyl)-2-pyridinemethanol
CID 99004
(S)-Annocherine A
CID 22297560
2-(4-Methoxyphenyl)-5-pentylpyridine
CID 2058335
2-(4-Butoxyphenyl)pyridine
CID 11322128
2-[3-(Pyridin-2-ylmethoxy)phenyl]heptan-2-ol
CID 14349154
Pyridin-2-yl-[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methanol
CID 56652017
3-[(S)-hydroxy(pyridin-2-yl)methyl]-1-methyl-3-[4-(trifluoromethoxy)phenyl]cyclobutan-1-ol
CID 71519630
3-[(S)-hydroxy(pyridin-2-yl)methyl]-1-methyl-3-[3-(trifluoromethoxy)phenyl]cyclobutan-1-ol
CID 71554709

Frequently Asked Questions

What is the IUPAC name of (1S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-3-(methoxymethyl)-1-pyridin-2-ylhepta-3,4-diene-1,7-diol?
The IUPAC name of (1S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-3-(methoxymethyl)-1-pyridin-2-ylhepta-3,4-diene-1,7-diol (CID 23919658) is (1S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-3-(methoxymethyl)-1-pyridin-2-ylhepta-3,4-diene-1,7-diol.
What is the SMILES notation for (1S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-3-(methoxymethyl)-1-pyridin-2-ylhepta-3,4-diene-1,7-diol?
The canonical SMILES for (1S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-3-(methoxymethyl)-1-pyridin-2-ylhepta-3,4-diene-1,7-diol is COCC(=C=CC[C@H](O)c1ccc(OCCO)cc1)C[C@H](O)c1ccccn1.
What is the InChIKey of (1S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-3-(methoxymethyl)-1-pyridin-2-ylhepta-3,4-diene-1,7-diol?
The InChIKey is MPWSYXUCGUGAOZ-CJLBCFEASA-N. The full InChI is InChI=1S/C22H27NO5/c1-27-16-17(15-22(26)20-6-2-3-12-23-20)5-4-7-21(25)18-8-10-19(11-9-18)28-14-13-24/h2-4,6,8-12,21-22,24-26H,7,13-16H2,1H3/t5?,21-,22-/m0/s1.
What are the key properties of (1S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-3-(methoxymethyl)-1-pyridin-2-ylhepta-3,4-diene-1,7-diol?
(1S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-3-(methoxymethyl)-1-pyridin-2-ylhepta-3,4-diene-1,7-diol has a molecular weight of 385.46 g/mol, XLogP of 2.73, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-3-(methoxymethyl)-1-pyridin-2-ylhepta-3,4-diene-1,7-diol is sourced from PubChem (CID 23919658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).