4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid

C26H25N5O3 — CID 86279103

IUPAC4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(-c2ccc(C(=O)N(c3nccc4ccccc34)[C@@H]3CCCNC3)cc2)c1C(=O)O
InChIInChI=1S/C26H25N5O3/c1-30-23(26(33)34)22(16-29-30)18-8-10-19(11-9-18)25(32)31(20-6-4-13-27-15-20)24-21-7-3-2-5-17(21)12-14-28-24/h2-3,5,7-12,14,16,20,27H,4,6,13,15H2,1H3,(H,33,34)/t20-/m1/s1
InChIKeyPTZGBBNMUCWPIQ-HXUWFJFHSA-N
MW455.52 g/mol
LogP3.73
Rot. Bonds5

About 4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid

4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 86279103) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID86279103
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(-c2ccc(C(=O)N(c3nccc4ccccc34)[C@@H]3CCCNC3)cc2)c1C(=O)O
InChIInChI=1S/C26H25N5O3/c1-30-23(26(33)34)22(16-29-30)18-8-10-19(11-9-18)25(32)31(20-6-4-13-27-15-20)24-21-7-3-2-5-17(21)12-14-28-24/h2-3,5,7-12,14,16,20,27H,4,6,13,15H2,1H3,(H,33,34)/t20-/m1/s1
InChIKeyPTZGBBNMUCWPIQ-HXUWFJFHSA-N
XLogP3.73
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid (CID 86279103) is 4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid is Cn1ncc(-c2ccc(C(=O)N(c3nccc4ccccc34)[C@@H]3CCCNC3)cc2)c1C(=O)O.
What is the InChIKey of 4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is PTZGBBNMUCWPIQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-30-23(26(33)34)22(16-29-30)18-8-10-19(11-9-18)25(32)31(20-6-4-13-27-15-20)24-21-7-3-2-5-17(21)12-14-28-24/h2-3,5,7-12,14,16,20,27H,4,6,13,15H2,1H3,(H,33,34)/t20-/m1/s1.
What are the key properties of 4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid?
4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 455.52 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 86279103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).