1-[isoquinolin-6-yl(quinolin-3-yl)methyl]piperidine-3-carboxylic acid

C25H23N3O2 — CID 3918401

IUPAC1-[isoquinolin-6-yl(quinolin-3-yl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc3cnccc3c2)c2cnc3ccccc3c2)C1
InChIInChI=1S/C25H23N3O2/c29-25(30)21-5-3-11-28(16-21)24(19-7-8-20-14-26-10-9-17(20)12-19)22-13-18-4-1-2-6-23(18)27-15-22/h1-2,4,6-10,12-15,21,24H,3,5,11,16H2,(H,29,30)
InChIKeyIKIWRWPIRYURBM-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.67
Rot. Bonds4

About 1-[isoquinolin-6-yl(quinolin-3-yl)methyl]piperidine-3-carboxylic acid

1-[isoquinolin-6-yl(quinolin-3-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 3918401) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[isoquinolin-6-yl(quinolin-3-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[isoquinolin-6-yl(quinolin-3-yl)methyl]piperidine-3-carboxylic acid
PubChem CID3918401
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name1-[isoquinolin-6-yl(quinolin-3-yl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc3cnccc3c2)c2cnc3ccccc3c2)C1
InChIInChI=1S/C25H23N3O2/c29-25(30)21-5-3-11-28(16-21)24(19-7-8-20-14-26-10-9-17(20)12-19)22-13-18-4-1-2-6-23(18)27-15-22/h1-2,4,6-10,12-15,21,24H,3,5,11,16H2,(H,29,30)
InChIKeyIKIWRWPIRYURBM-UHFFFAOYSA-N
XLogP4.67
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-bromophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid
CID 5030053
1-[naphthalen-2-yl(pyridin-3-yl)methyl]piperidine-3-carboxylic acid
CID 4562345
1-[isoquinolin-6-yl(thiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3560605
1-[(2,4-difluorophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid
CID 4588989
1-[(3-methoxy-4-phenylmethoxyphenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid
CID 4045952
1-[phenyl(pyridin-4-yl)methyl]piperidine-3-carboxylic acid
CID 3536798
1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-4-carboxylic acid
CID 4542051
1-[1,3-benzodioxol-5-yl(quinolin-3-yl)methyl]piperidine-4-carboxylic acid
CID 4201859
1-[(3,4-dichlorophenyl)-quinolin-2-ylmethyl]piperidine-3-carboxylic acid
CID 3915876
1-[(3,4-dichlorophenyl)-pyridin-4-ylmethyl]piperidine-3-carboxylic acid
CID 3452120
1-[(3-methylphenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid
CID 4013318
1-[isoquinolin-6-yl-(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3534185

Frequently Asked Questions

What is the IUPAC name of 1-[isoquinolin-6-yl(quinolin-3-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[isoquinolin-6-yl(quinolin-3-yl)methyl]piperidine-3-carboxylic acid (CID 3918401) is 1-[isoquinolin-6-yl(quinolin-3-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[isoquinolin-6-yl(quinolin-3-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[isoquinolin-6-yl(quinolin-3-yl)methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(c2ccc3cnccc3c2)c2cnc3ccccc3c2)C1.
What is the InChIKey of 1-[isoquinolin-6-yl(quinolin-3-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is IKIWRWPIRYURBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c29-25(30)21-5-3-11-28(16-21)24(19-7-8-20-14-26-10-9-17(20)12-19)22-13-18-4-1-2-6-23(18)27-15-22/h1-2,4,6-10,12-15,21,24H,3,5,11,16H2,(H,29,30).
What are the key properties of 1-[isoquinolin-6-yl(quinolin-3-yl)methyl]piperidine-3-carboxylic acid?
1-[isoquinolin-6-yl(quinolin-3-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 397.48 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[isoquinolin-6-yl(quinolin-3-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3918401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).