N-[2-(cycloheptylamino)ethyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-2-carboxamide

C20H31N5O3 — CID 119620890

IUPACN-[2-(cycloheptylamino)ethyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-2-carboxamide
SMILESO=C(NCCNC1CCCCCC1)C1CCCCN1C(=O)c1ccc(=O)[nH]n1
InChIInChI=1S/C20H31N5O3/c26-18-11-10-16(23-24-18)20(28)25-14-6-5-9-17(25)19(27)22-13-12-21-15-7-3-1-2-4-8-15/h10-11,15,17,21H,1-9,12-14H2,(H,22,27)(H,24,26)
InChIKeyADRADWBATHWEQJ-UHFFFAOYSA-N
MW389.50 g/mol
LogP1.19
Rot. Bonds6

About N-[2-(cycloheptylamino)ethyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-2-carboxamide

N-[2-(cycloheptylamino)ethyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-2-carboxamide (PubChem CID 119620890) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-2-carboxamide
PubChem CID119620890
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC NameN-[2-(cycloheptylamino)ethyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-2-carboxamide
SMILESO=C(NCCNC1CCCCCC1)C1CCCCN1C(=O)c1ccc(=O)[nH]n1
InChIInChI=1S/C20H31N5O3/c26-18-11-10-16(23-24-18)20(28)25-14-6-5-9-17(25)19(27)22-13-12-21-15-7-3-1-2-4-8-15/h10-11,15,17,21H,1-9,12-14H2,(H,22,27)(H,24,26)
InChIKeyADRADWBATHWEQJ-UHFFFAOYSA-N
XLogP1.19
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(6-oxo-1H-pyridazine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 43355515
N-(2,4-dichlorophenyl)-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-2-carboxamide
CID 87017517
3-[2-(4-cyclopentylpiperazine-1-carbonyl)piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 136528364
3-(2-ethylpyrrolidine-1-carbonyl)-1H-pyridazin-6-one
CID 110671096
3-[2-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 110661857
3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyridazin-6-one
CID 114040889
3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 120748902
3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 38390180
3-[2-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one
CID 110661811
(2R)-1-(4-bromobenzoyl)-N-[2-(cyclopentanecarbonylamino)ethyl]pyrrolidine-2-carboxamide
CID 52831006
3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 30831093
1-benzoyl-N-(3-hydroxy-4-methylpentyl)piperidine-2-carboxamide
CID 111461020

Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-2-carboxamide?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-2-carboxamide (CID 119620890) is N-[2-(cycloheptylamino)ethyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-2-carboxamide.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-2-carboxamide?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-2-carboxamide is O=C(NCCNC1CCCCCC1)C1CCCCN1C(=O)c1ccc(=O)[nH]n1.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-2-carboxamide?
The InChIKey is ADRADWBATHWEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3/c26-18-11-10-16(23-24-18)20(28)25-14-6-5-9-17(25)19(27)22-13-12-21-15-7-3-1-2-4-8-15/h10-11,15,17,21H,1-9,12-14H2,(H,22,27)(H,24,26).
What are the key properties of N-[2-(cycloheptylamino)ethyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-2-carboxamide?
N-[2-(cycloheptylamino)ethyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-2-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-2-carboxamide is sourced from PubChem (CID 119620890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).