(3R,4S)-3-hydroxy-1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-4-propylpiperidine-4-carboxylic acid

C18H27N3O4 — CID 163306381

IUPAC(3R,4S)-3-hydroxy-1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(C(=O)c2c3c(nn2C)CCCC3)C[C@@H]1O
InChIInChI=1S/C18H27N3O4/c1-3-8-18(17(24)25)9-10-21(11-14(18)22)16(23)15-12-6-4-5-7-13(12)19-20(15)2/h14,22H,3-11H2,1-2H3,(H,24,25)/t14-,18-/m0/s1
InChIKeyCHURKYPMEPUMPW-KSSFIOAISA-N
MW349.43 g/mol
LogP1.38
Rot. Bonds4

About (3R,4S)-3-hydroxy-1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-4-propylpiperidine-4-carboxylic acid

(3R,4S)-3-hydroxy-1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-4-propylpiperidine-4-carboxylic acid (PubChem CID 163306381) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is (3R,4S)-3-hydroxy-1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-hydroxy-1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-4-propylpiperidine-4-carboxylic acid
PubChem CID163306381
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name(3R,4S)-3-hydroxy-1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(C(=O)c2c3c(nn2C)CCCC3)C[C@@H]1O
InChIInChI=1S/C18H27N3O4/c1-3-8-18(17(24)25)9-10-21(11-14(18)22)16(23)15-12-6-4-5-7-13(12)19-20(15)2/h14,22H,3-11H2,1-2H3,(H,24,25)/t14-,18-/m0/s1
InChIKeyCHURKYPMEPUMPW-KSSFIOAISA-N
XLogP1.38
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-hydroxy-1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of (3R,4S)-3-hydroxy-1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-4-propylpiperidine-4-carboxylic acid (CID 163306381) is (3R,4S)-3-hydroxy-1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-hydroxy-1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for (3R,4S)-3-hydroxy-1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-4-propylpiperidine-4-carboxylic acid is CCC[C@]1(C(=O)O)CCN(C(=O)c2c3c(nn2C)CCCC3)C[C@@H]1O.
What is the InChIKey of (3R,4S)-3-hydroxy-1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-4-propylpiperidine-4-carboxylic acid?
The InChIKey is CHURKYPMEPUMPW-KSSFIOAISA-N. The full InChI is InChI=1S/C18H27N3O4/c1-3-8-18(17(24)25)9-10-21(11-14(18)22)16(23)15-12-6-4-5-7-13(12)19-20(15)2/h14,22H,3-11H2,1-2H3,(H,24,25)/t14-,18-/m0/s1.
What are the key properties of (3R,4S)-3-hydroxy-1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-4-propylpiperidine-4-carboxylic acid?
(3R,4S)-3-hydroxy-1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-4-propylpiperidine-4-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-hydroxy-1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 163306381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).