(3R)-3-[[4-(4-cyano-2-methoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-yl]amino]piperidine-1-carboxylic acid

C22H25N5O3 — CID 175368222

IUPAC(3R)-3-[[4-(4-cyano-2-methoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-yl]amino]piperidine-1-carboxylic acid
SMILESCOc1cc(C#N)ccc1-c1nnc(N[C@@H]2CCCN(C(=O)O)C2)c2c1CCCC2
InChIInChI=1S/C22H25N5O3/c1-30-19-11-14(12-23)8-9-18(19)20-16-6-2-3-7-17(16)21(26-25-20)24-15-5-4-10-27(13-15)22(28)29/h8-9,11,15H,2-7,10,13H2,1H3,(H,24,26)(H,28,29)/t15-/m1/s1
InChIKeyROLBSHHXJOQZFV-OAHLLOKOSA-N
MW407.47 g/mol
LogP3.46
Rot. Bonds4

About (3R)-3-[[4-(4-cyano-2-methoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-yl]amino]piperidine-1-carboxylic acid

(3R)-3-[[4-(4-cyano-2-methoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-yl]amino]piperidine-1-carboxylic acid (PubChem CID 175368222) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is (3R)-3-[[4-(4-cyano-2-methoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[4-(4-cyano-2-methoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-yl]amino]piperidine-1-carboxylic acid
PubChem CID175368222
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name(3R)-3-[[4-(4-cyano-2-methoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-yl]amino]piperidine-1-carboxylic acid
SMILESCOc1cc(C#N)ccc1-c1nnc(N[C@@H]2CCCN(C(=O)O)C2)c2c1CCCC2
InChIInChI=1S/C22H25N5O3/c1-30-19-11-14(12-23)8-9-18(19)20-16-6-2-3-7-17(16)21(26-25-20)24-15-5-4-10-27(13-15)22(28)29/h8-9,11,15H,2-7,10,13H2,1H3,(H,24,26)(H,28,29)/t15-/m1/s1
InChIKeyROLBSHHXJOQZFV-OAHLLOKOSA-N
XLogP3.46
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[[4-(4-cyano-2-methoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-yl]amino]piperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-(4-cyano-2-methoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[4-(4-cyano-2-methoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-yl]amino]piperidine-1-carboxylic acid (CID 175368222) is (3R)-3-[[4-(4-cyano-2-methoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[4-(4-cyano-2-methoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[4-(4-cyano-2-methoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-yl]amino]piperidine-1-carboxylic acid is COc1cc(C#N)ccc1-c1nnc(N[C@@H]2CCCN(C(=O)O)C2)c2c1CCCC2.
What is the InChIKey of (3R)-3-[[4-(4-cyano-2-methoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is ROLBSHHXJOQZFV-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-30-19-11-14(12-23)8-9-18(19)20-16-6-2-3-7-17(16)21(26-25-20)24-15-5-4-10-27(13-15)22(28)29/h8-9,11,15H,2-7,10,13H2,1H3,(H,24,26)(H,28,29)/t15-/m1/s1.
What are the key properties of (3R)-3-[[4-(4-cyano-2-methoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-yl]amino]piperidine-1-carboxylic acid?
(3R)-3-[[4-(4-cyano-2-methoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 407.47 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-(4-cyano-2-methoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 175368222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).