7-[(3-ethoxy-4-hydroxyphenyl)-(piperidin-3-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-8-ol

C23H31N3O3 — CID 126659927

IUPAC7-[(3-ethoxy-4-hydroxyphenyl)-(piperidin-3-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-8-ol
SMILESCCOc1cc(C(NC2CCCNC2)c2ccc3c(c2O)NCCC3)ccc1O
InChIInChI=1S/C23H31N3O3/c1-2-29-20-13-16(8-10-19(20)27)21(26-17-6-4-11-24-14-17)18-9-7-15-5-3-12-25-22(15)23(18)28/h7-10,13,17,21,24-28H,2-6,11-12,14H2,1H3
InChIKeyVEVBTIDKIZTBBI-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.29
Rot. Bonds6

About 7-[(3-ethoxy-4-hydroxyphenyl)-(piperidin-3-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-8-ol

7-[(3-ethoxy-4-hydroxyphenyl)-(piperidin-3-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-8-ol (PubChem CID 126659927) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 7-[(3-ethoxy-4-hydroxyphenyl)-(piperidin-3-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-8-ol.

Molecular Properties

Compound Name7-[(3-ethoxy-4-hydroxyphenyl)-(piperidin-3-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-8-ol
PubChem CID126659927
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name7-[(3-ethoxy-4-hydroxyphenyl)-(piperidin-3-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-8-ol
SMILESCCOc1cc(C(NC2CCCNC2)c2ccc3c(c2O)NCCC3)ccc1O
InChIInChI=1S/C23H31N3O3/c1-2-29-20-13-16(8-10-19(20)27)21(26-17-6-4-11-24-14-17)18-9-7-15-5-3-12-25-22(15)23(18)28/h7-10,13,17,21,24-28H,2-6,11-12,14H2,1H3
InChIKeyVEVBTIDKIZTBBI-UHFFFAOYSA-N
XLogP3.29
TPSA85.78 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-ethoxy-4-hydroxyphenyl)-(piperidin-3-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-8-ol?
The IUPAC name of 7-[(3-ethoxy-4-hydroxyphenyl)-(piperidin-3-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-8-ol (CID 126659927) is 7-[(3-ethoxy-4-hydroxyphenyl)-(piperidin-3-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-8-ol.
What is the SMILES notation for 7-[(3-ethoxy-4-hydroxyphenyl)-(piperidin-3-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-8-ol?
The canonical SMILES for 7-[(3-ethoxy-4-hydroxyphenyl)-(piperidin-3-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-8-ol is CCOc1cc(C(NC2CCCNC2)c2ccc3c(c2O)NCCC3)ccc1O.
What is the InChIKey of 7-[(3-ethoxy-4-hydroxyphenyl)-(piperidin-3-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-8-ol?
The InChIKey is VEVBTIDKIZTBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-2-29-20-13-16(8-10-19(20)27)21(26-17-6-4-11-24-14-17)18-9-7-15-5-3-12-25-22(15)23(18)28/h7-10,13,17,21,24-28H,2-6,11-12,14H2,1H3.
What are the key properties of 7-[(3-ethoxy-4-hydroxyphenyl)-(piperidin-3-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-8-ol?
7-[(3-ethoxy-4-hydroxyphenyl)-(piperidin-3-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-8-ol has a molecular weight of 397.52 g/mol, XLogP of 3.29, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-ethoxy-4-hydroxyphenyl)-(piperidin-3-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-8-ol is sourced from PubChem (CID 126659927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).