4-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide

C22H29N7O3 — CID 89374928

IUPAC4-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide
SMILESCO/N=C/c1c(N2CCN(C(=O)Nc3ccc(OC4CCCC4)nc3)CC2)ccnc1N
InChIInChI=1S/C22H29N7O3/c1-31-26-15-18-19(8-9-24-21(18)23)28-10-12-29(13-11-28)22(30)27-16-6-7-20(25-14-16)32-17-4-2-3-5-17/h6-9,14-15,17H,2-5,10-13H2,1H3,(H2,23,24)(H,27,30)/b26-15+
InChIKeyIXPSTVKUQYHQKO-CVKSISIWSA-N
MW439.52 g/mol
LogP2.71
Rot. Bonds6

About 4-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide

4-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide (PubChem CID 89374928) has the molecular formula C22H29N7O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide
PubChem CID89374928
Molecular FormulaC22H29N7O3
Molecular Weight439.52 g/mol
Exact Mass439.23
IUPAC Name4-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide
SMILESCO/N=C/c1c(N2CCN(C(=O)Nc3ccc(OC4CCCC4)nc3)CC2)ccnc1N
InChIInChI=1S/C22H29N7O3/c1-31-26-15-18-19(8-9-24-21(18)23)28-10-12-29(13-11-28)22(30)27-16-6-7-20(25-14-16)32-17-4-2-3-5-17/h6-9,14-15,17H,2-5,10-13H2,1H3,(H2,23,24)(H,27,30)/b26-15+
InChIKeyIXPSTVKUQYHQKO-CVKSISIWSA-N
XLogP2.71
TPSA118.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide (CID 89374928) is 4-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide is CO/N=C/c1c(N2CCN(C(=O)Nc3ccc(OC4CCCC4)nc3)CC2)ccnc1N.
What is the InChIKey of 4-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide?
The InChIKey is IXPSTVKUQYHQKO-CVKSISIWSA-N. The full InChI is InChI=1S/C22H29N7O3/c1-31-26-15-18-19(8-9-24-21(18)23)28-10-12-29(13-11-28)22(30)27-16-6-7-20(25-14-16)32-17-4-2-3-5-17/h6-9,14-15,17H,2-5,10-13H2,1H3,(H2,23,24)(H,27,30)/b26-15+.
What are the key properties of 4-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide?
4-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide is sourced from PubChem (CID 89374928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).