2-phenyl-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]quinoline-4-carboxylic acid

C29H35N3O2 — CID 11317055

IUPAC2-phenyl-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]quinoline-4-carboxylic acid
SMILESO=C(O)c1c(CCCN2CCC(N3CCCCC3)CC2)c(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C29H35N3O2/c33-29(34)27-24-12-5-6-14-26(24)30-28(22-10-3-1-4-11-22)25(27)13-9-17-31-20-15-23(16-21-31)32-18-7-2-8-19-32/h1,3-6,10-12,14,23H,2,7-9,13,15-21H2,(H,33,34)
InChIKeyMJKQQFCBEDRWMQ-UHFFFAOYSA-N
MW457.62 g/mol
LogP5.48
Rot. Bonds7

About 2-phenyl-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]quinoline-4-carboxylic acid

2-phenyl-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]quinoline-4-carboxylic acid (PubChem CID 11317055) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 2-phenyl-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-phenyl-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]quinoline-4-carboxylic acid
PubChem CID11317055
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC Name2-phenyl-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]quinoline-4-carboxylic acid
SMILESO=C(O)c1c(CCCN2CCC(N3CCCCC3)CC2)c(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C29H35N3O2/c33-29(34)27-24-12-5-6-14-26(24)30-28(22-10-3-1-4-11-22)25(27)13-9-17-31-20-15-23(16-21-31)32-18-7-2-8-19-32/h1,3-6,10-12,14,23H,2,7-9,13,15-21H2,(H,33,34)
InChIKeyMJKQQFCBEDRWMQ-UHFFFAOYSA-N
XLogP5.48
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-phenyl-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]quinoline-4-carboxylic acid (CID 11317055) is 2-phenyl-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-phenyl-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-phenyl-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]quinoline-4-carboxylic acid is O=C(O)c1c(CCCN2CCC(N3CCCCC3)CC2)c(-c2ccccc2)nc2ccccc12.
What is the InChIKey of 2-phenyl-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]quinoline-4-carboxylic acid?
The InChIKey is MJKQQFCBEDRWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2/c33-29(34)27-24-12-5-6-14-26(24)30-28(22-10-3-1-4-11-22)25(27)13-9-17-31-20-15-23(16-21-31)32-18-7-2-8-19-32/h1,3-6,10-12,14,23H,2,7-9,13,15-21H2,(H,33,34).
What are the key properties of 2-phenyl-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]quinoline-4-carboxylic acid?
2-phenyl-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]quinoline-4-carboxylic acid has a molecular weight of 457.62 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 11317055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).