3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol

About 3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol

3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol (PubChem CID 69353480) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol.

Molecular Properties

Compound Name	3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
PubChem CID	69353480
Molecular Formula	C25H29N3O3S
Molecular Weight	451.59 g/mol
Exact Mass	451.19
IUPAC Name	3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
SMILES	COc1ccc2nccc(C(O)CCC3CCN(CC#Cc4cscn4)C[C@@H]3CO)c2c1
InChI	InChI=1S/C25H29N3O3S/c1-31-21-5-6-24-23(13-21)22(8-10-26-24)25(30)7-4-18-9-12-28(14-19(18)15-29)11-2-3-20-16-32-17-27-20/h5-6,8,10,13,16-19,25,29-30H,4,7,9,11-12,14-15H2,1H3/t18?,19-,25?/m1/s1
InChIKey	GYDBRJHQGQFSLP-FAFRJYIDSA-N
XLogP	3.50
TPSA	78.71 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.59
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol?

The IUPAC name of 3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol (CID 69353480) is 3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol.

What is the SMILES notation for 3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol?

The canonical SMILES for 3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol is COc1ccc2nccc(C(O)CCC3CCN(CC#Cc4cscn4)C[C@@H]3CO)c2c1.

What is the InChIKey of 3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol?

The InChIKey is GYDBRJHQGQFSLP-FAFRJYIDSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-31-21-5-6-24-23(13-21)22(8-10-26-24)25(30)7-4-18-9-12-28(14-19(18)15-29)11-2-3-20-16-32-17-27-20/h5-6,8,10,13,16-19,25,29-30H,4,7,9,11-12,14-15H2,1H3/t18?,19-,25?/m1/s1.

What are the key properties of 3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol?

3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol has a molecular weight of 451.59 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol is sourced from PubChem (CID 69353480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).