4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid

C23H28ClN5O4 — CID 87280276

IUPAC4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCOC(=O)C1CCC(Nc2cc(Cl)nc(-c3ccnc(N4CCN(C(=O)O)CC4)c3)c2)CC1
InChIInChI=1S/C23H28ClN5O4/c1-33-22(30)15-2-4-17(5-3-15)26-18-13-19(27-20(24)14-18)16-6-7-25-21(12-16)28-8-10-29(11-9-28)23(31)32/h6-7,12-15,17H,2-5,8-11H2,1H3,(H,26,27)(H,31,32)
InChIKeyGNTMIONXJXSNGB-UHFFFAOYSA-N
MW473.96 g/mol
LogP3.74
Rot. Bonds5

About 4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid

4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 87280276) has the molecular formula C23H28ClN5O4 and a molecular weight of 473.96 g/mol. Its IUPAC name is 4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID87280276
Molecular FormulaC23H28ClN5O4
Molecular Weight473.96 g/mol
Exact Mass473.18
IUPAC Name4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCOC(=O)C1CCC(Nc2cc(Cl)nc(-c3ccnc(N4CCN(C(=O)O)CC4)c3)c2)CC1
InChIInChI=1S/C23H28ClN5O4/c1-33-22(30)15-2-4-17(5-3-15)26-18-13-19(27-20(24)14-18)16-6-7-25-21(12-16)28-8-10-29(11-9-28)23(31)32/h6-7,12-15,17H,2-5,8-11H2,1H3,(H,26,27)(H,31,32)
InChIKeyGNTMIONXJXSNGB-UHFFFAOYSA-N
XLogP3.74
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid (CID 87280276) is 4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid is COC(=O)C1CCC(Nc2cc(Cl)nc(-c3ccnc(N4CCN(C(=O)O)CC4)c3)c2)CC1.
What is the InChIKey of 4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is GNTMIONXJXSNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O4/c1-33-22(30)15-2-4-17(5-3-15)26-18-13-19(27-20(24)14-18)16-6-7-25-21(12-16)28-8-10-29(11-9-28)23(31)32/h6-7,12-15,17H,2-5,8-11H2,1H3,(H,26,27)(H,31,32).
What are the key properties of 4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 473.96 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 87280276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).