3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]pent-4-en-1-ol

C29H37N3O4 — CID 175958747

IUPAC3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]pent-4-en-1-ol
SMILESC[C@H](O)c1nccn1C(C=Cc1ccc(-c2ccc(OC3CCN(CCO)CC3)cc2)cc1)CCO
InChIInChI=1S/C29H37N3O4/c1-22(35)29-30-15-18-32(29)26(14-20-33)9-4-23-2-5-24(6-3-23)25-7-10-27(11-8-25)36-28-12-16-31(17-13-28)19-21-34/h2-11,15,18,22,26,28,33-35H,12-14,16-17,19-21H2,1H3/t22-,26?/m0/s1
InChIKeyUMXZBQZLFWTOJW-CHQVSRGASA-N
MW491.63 g/mol
LogP4.08
Rot. Bonds11

About 3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]pent-4-en-1-ol

3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]pent-4-en-1-ol (PubChem CID 175958747) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is 3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]pent-4-en-1-ol.

Molecular Properties

Compound Name3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]pent-4-en-1-ol
PubChem CID175958747
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Name3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]pent-4-en-1-ol
SMILESC[C@H](O)c1nccn1C(C=Cc1ccc(-c2ccc(OC3CCN(CCO)CC3)cc2)cc1)CCO
InChIInChI=1S/C29H37N3O4/c1-22(35)29-30-15-18-32(29)26(14-20-33)9-4-23-2-5-24(6-3-23)25-7-10-27(11-8-25)36-28-12-16-31(17-13-28)19-21-34/h2-11,15,18,22,26,28,33-35H,12-14,16-17,19-21H2,1H3/t22-,26?/m0/s1
InChIKeyUMXZBQZLFWTOJW-CHQVSRGASA-N
XLogP4.08
TPSA90.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]pent-4-en-1-ol?
The IUPAC name of 3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]pent-4-en-1-ol (CID 175958747) is 3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]pent-4-en-1-ol.
What is the SMILES notation for 3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]pent-4-en-1-ol?
The canonical SMILES for 3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]pent-4-en-1-ol is C[C@H](O)c1nccn1C(C=Cc1ccc(-c2ccc(OC3CCN(CCO)CC3)cc2)cc1)CCO.
What is the InChIKey of 3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]pent-4-en-1-ol?
The InChIKey is UMXZBQZLFWTOJW-CHQVSRGASA-N. The full InChI is InChI=1S/C29H37N3O4/c1-22(35)29-30-15-18-32(29)26(14-20-33)9-4-23-2-5-24(6-3-23)25-7-10-27(11-8-25)36-28-12-16-31(17-13-28)19-21-34/h2-11,15,18,22,26,28,33-35H,12-14,16-17,19-21H2,1H3/t22-,26?/m0/s1.
What are the key properties of 3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]pent-4-en-1-ol?
3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]pent-4-en-1-ol has a molecular weight of 491.63 g/mol, XLogP of 4.08, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]pent-4-en-1-ol is sourced from PubChem (CID 175958747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).