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

C28H29ClF2N2O3 — CID 22470591

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

1-(3-chloro-6-methoxyquinolin-4-yl)-3-[1-[3-(3,4-difluorophenyl)prop-2-ynyl]-4-(hydroxymethyl)piperidin-4-yl]propan-1-ol (PubChem CID 22470591) has the molecular formula C28H29ClF2N2O3 and a molecular weight of 515.00 g/mol. Its IUPAC name is 1-(3-chloro-6-methoxyquinolin-4-yl)-3-[1-[3-(3,4-difluorophenyl)prop-2-ynyl]-4-(hydroxymethyl)piperidin-4-yl]propan-1-ol.

Molecular Properties

• Compound Name: 1-(3-chloro-6-methoxyquinolin-4-yl)-3-[1-[3-(3,4-difluorophenyl)prop-2-ynyl]-4-(hydroxymethyl)piperidin-4-yl]propan-1-ol
• PubChem CID: 22470591
• Molecular Formula: C28H29ClF2N2O3
• Molecular Weight: 515.00 g/mol
• Exact Mass: 514.18
• IUPAC Name: 1-(3-chloro-6-methoxyquinolin-4-yl)-3-[1-[3-(3,4-difluorophenyl)prop-2-ynyl]-4-(hydroxymethyl)piperidin-4-yl]propan-1-ol
• SMILES: COc1ccc2ncc(Cl)c(C(O)CCC3(CO)CCN(CC#Cc4ccc(F)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C28H29ClF2N2O3/c1-36-20-5-7-25-21(16-20)27(22(29)17-32-25)26(35)8-9-28(18-34)10-13-33(14-11-28)12-2-3-19-4-6-23(30)24(31)15-19/h4-7,15-17,26,34-35H,8-14,18H2,1H3
• InChIKey: UTZMCEDCKHABEW-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 65.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.00
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(3-chloro-6-methoxyquinolin-4-yl)-3-[1-[3-(3,4-difluorophenyl)prop-2-ynyl]-4-(hydroxymethyl)piperidin-4-yl]propan-1-ol (CID 22470591) is 1-(3-chloro-6-methoxyquinolin-4-yl)-3-[1-[3-(3,4-difluorophenyl)prop-2-ynyl]-4-(hydroxymethyl)piperidin-4-yl]propan-1-ol.

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

The canonical SMILES for 1-(3-chloro-6-methoxyquinolin-4-yl)-3-[1-[3-(3,4-difluorophenyl)prop-2-ynyl]-4-(hydroxymethyl)piperidin-4-yl]propan-1-ol is COc1ccc2ncc(Cl)c(C(O)CCC3(CO)CCN(CC#Cc4ccc(F)c(F)c4)CC3)c2c1.

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

The InChIKey is UTZMCEDCKHABEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF2N2O3/c1-36-20-5-7-25-21(16-20)27(22(29)17-32-25)26(35)8-9-28(18-34)10-13-33(14-11-28)12-2-3-19-4-6-23(30)24(31)15-19/h4-7,15-17,26,34-35H,8-14,18H2,1H3.

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

1-(3-chloro-6-methoxyquinolin-4-yl)-3-[1-[3-(3,4-difluorophenyl)prop-2-ynyl]-4-(hydroxymethyl)piperidin-4-yl]propan-1-ol has a molecular weight of 515.00 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-6-methoxyquinolin-4-yl)-3-[1-[3-(3,4-difluorophenyl)prop-2-ynyl]-4-(hydroxymethyl)piperidin-4-yl]propan-1-ol is sourced from PubChem (CID 22470591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).