(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidine-3-carboxylic acid

C18H23N5O3 — CID 162626581

IUPAC(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidine-3-carboxylic acid
SMILESCn1ccnc1-c1ccc(N2CC[C@H](O)[C@](CC3CC3)(C(=O)O)C2)nn1
InChIInChI=1S/C18H23N5O3/c1-22-9-7-19-16(22)13-4-5-15(21-20-13)23-8-6-14(24)18(11-23,17(25)26)10-12-2-3-12/h4-5,7,9,12,14,24H,2-3,6,8,10-11H2,1H3,(H,25,26)/t14-,18+/m0/s1
InChIKeyDCCLZRFOFPNPTD-KBXCAEBGSA-N
MW357.41 g/mol
LogP1.32
Rot. Bonds5

About (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidine-3-carboxylic acid

(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidine-3-carboxylic acid (PubChem CID 162626581) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidine-3-carboxylic acid
PubChem CID162626581
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidine-3-carboxylic acid
SMILESCn1ccnc1-c1ccc(N2CC[C@H](O)[C@](CC3CC3)(C(=O)O)C2)nn1
InChIInChI=1S/C18H23N5O3/c1-22-9-7-19-16(22)13-4-5-15(21-20-13)23-8-6-14(24)18(11-23,17(25)26)10-12-2-3-12/h4-5,7,9,12,14,24H,2-3,6,8,10-11H2,1H3,(H,25,26)/t14-,18+/m0/s1
InChIKeyDCCLZRFOFPNPTD-KBXCAEBGSA-N
XLogP1.32
TPSA104.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidine-3-carboxylic acid (CID 162626581) is (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidine-3-carboxylic acid is Cn1ccnc1-c1ccc(N2CC[C@H](O)[C@](CC3CC3)(C(=O)O)C2)nn1.
What is the InChIKey of (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidine-3-carboxylic acid?
The InChIKey is DCCLZRFOFPNPTD-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-22-9-7-19-16(22)13-4-5-15(21-20-13)23-8-6-14(24)18(11-23,17(25)26)10-12-2-3-12/h4-5,7,9,12,14,24H,2-3,6,8,10-11H2,1H3,(H,25,26)/t14-,18+/m0/s1.
What are the key properties of (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidine-3-carboxylic acid?
(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidine-3-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 162626581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).