1-[6-[[(1R,2R,5R)-5-(3-chloro-4-cyanophenoxy)-2-methylcycloheptyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid

C26H30ClN5O4 — CID 174152533

IUPAC1-[6-[[(1R,2R,5R)-5-(3-chloro-4-cyanophenoxy)-2-methylcycloheptyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid
SMILESC[C@@H]1CC[C@@H](Oc2ccc(C#N)c(Cl)c2)CC[C@H]1NC(=O)c1ccc(N2CCC(C(=O)O)CC2)nn1
InChIInChI=1S/C26H30ClN5O4/c1-16-2-4-19(36-20-5-3-18(15-28)21(27)14-20)6-7-22(16)29-25(33)23-8-9-24(31-30-23)32-12-10-17(11-13-32)26(34)35/h3,5,8-9,14,16-17,19,22H,2,4,6-7,10-13H2,1H3,(H,29,33)(H,34,35)/t16-,19-,22-/m1/s1
InChIKeyVJFRBSZTPRTGDZ-ZWDAVXSWSA-N
MW512.01 g/mol
LogP4.06
Rot. Bonds6

About 1-[6-[[(1R,2R,5R)-5-(3-chloro-4-cyanophenoxy)-2-methylcycloheptyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid

1-[6-[[(1R,2R,5R)-5-(3-chloro-4-cyanophenoxy)-2-methylcycloheptyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid (PubChem CID 174152533) has the molecular formula C26H30ClN5O4 and a molecular weight of 512.01 g/mol. Its IUPAC name is 1-[6-[[(1R,2R,5R)-5-(3-chloro-4-cyanophenoxy)-2-methylcycloheptyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[[(1R,2R,5R)-5-(3-chloro-4-cyanophenoxy)-2-methylcycloheptyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid
PubChem CID174152533
Molecular FormulaC26H30ClN5O4
Molecular Weight512.01 g/mol
Exact Mass511.20
IUPAC Name1-[6-[[(1R,2R,5R)-5-(3-chloro-4-cyanophenoxy)-2-methylcycloheptyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid
SMILESC[C@@H]1CC[C@@H](Oc2ccc(C#N)c(Cl)c2)CC[C@H]1NC(=O)c1ccc(N2CCC(C(=O)O)CC2)nn1
InChIInChI=1S/C26H30ClN5O4/c1-16-2-4-19(36-20-5-3-18(15-28)21(27)14-20)6-7-22(16)29-25(33)23-8-9-24(31-30-23)32-12-10-17(11-13-32)26(34)35/h3,5,8-9,14,16-17,19,22H,2,4,6-7,10-13H2,1H3,(H,29,33)(H,34,35)/t16-,19-,22-/m1/s1
InChIKeyVJFRBSZTPRTGDZ-ZWDAVXSWSA-N
XLogP4.06
TPSA128.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.01
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[6-[[(1R,2R,5R)-5-(3-chloro-4-cyanophenoxy)-2-methylcycloheptyl]carbamoyl]pyridazin-3-yl]piperidine-4-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 1-[6-[[(1R,2R,5R)-5-(3-chloro-4-cyanophenoxy)-2-methylcycloheptyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[[(1R,2R,5R)-5-(3-chloro-4-cyanophenoxy)-2-methylcycloheptyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid (CID 174152533) is 1-[6-[[(1R,2R,5R)-5-(3-chloro-4-cyanophenoxy)-2-methylcycloheptyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[[(1R,2R,5R)-5-(3-chloro-4-cyanophenoxy)-2-methylcycloheptyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[[(1R,2R,5R)-5-(3-chloro-4-cyanophenoxy)-2-methylcycloheptyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid is C[C@@H]1CC[C@@H](Oc2ccc(C#N)c(Cl)c2)CC[C@H]1NC(=O)c1ccc(N2CCC(C(=O)O)CC2)nn1.
What is the InChIKey of 1-[6-[[(1R,2R,5R)-5-(3-chloro-4-cyanophenoxy)-2-methylcycloheptyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid?
The InChIKey is VJFRBSZTPRTGDZ-ZWDAVXSWSA-N. The full InChI is InChI=1S/C26H30ClN5O4/c1-16-2-4-19(36-20-5-3-18(15-28)21(27)14-20)6-7-22(16)29-25(33)23-8-9-24(31-30-23)32-12-10-17(11-13-32)26(34)35/h3,5,8-9,14,16-17,19,22H,2,4,6-7,10-13H2,1H3,(H,29,33)(H,34,35)/t16-,19-,22-/m1/s1.
What are the key properties of 1-[6-[[(1R,2R,5R)-5-(3-chloro-4-cyanophenoxy)-2-methylcycloheptyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid?
1-[6-[[(1R,2R,5R)-5-(3-chloro-4-cyanophenoxy)-2-methylcycloheptyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid has a molecular weight of 512.01 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(1R,2R,5R)-5-(3-chloro-4-cyanophenoxy)-2-methylcycloheptyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 174152533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).