N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(cyclopropylmethyl)cyclobutanecarboxamide

C26H32ClN5O2 — CID 46002095

IUPACN-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(cyclopropylmethyl)cyclobutanecarboxamide
SMILESO=C(CN(CC1CC1)C(=O)C1CCC1)N1CCCN(c2ccc(-c3ccccc3Cl)nn2)CC1
InChIInChI=1S/C26H32ClN5O2/c27-22-8-2-1-7-21(22)23-11-12-24(29-28-23)30-13-4-14-31(16-15-30)25(33)18-32(17-19-9-10-19)26(34)20-5-3-6-20/h1-2,7-8,11-12,19-20H,3-6,9-10,13-18H2
InChIKeyBOOXGBSEFIMVOD-UHFFFAOYSA-N
MW482.03 g/mol
LogP3.87
Rot. Bonds7

About N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(cyclopropylmethyl)cyclobutanecarboxamide

N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(cyclopropylmethyl)cyclobutanecarboxamide (PubChem CID 46002095) has the molecular formula C26H32ClN5O2 and a molecular weight of 482.03 g/mol. Its IUPAC name is N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(cyclopropylmethyl)cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(cyclopropylmethyl)cyclobutanecarboxamide
PubChem CID46002095
Molecular FormulaC26H32ClN5O2
Molecular Weight482.03 g/mol
Exact Mass481.22
IUPAC NameN-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(cyclopropylmethyl)cyclobutanecarboxamide
SMILESO=C(CN(CC1CC1)C(=O)C1CCC1)N1CCCN(c2ccc(-c3ccccc3Cl)nn2)CC1
InChIInChI=1S/C26H32ClN5O2/c27-22-8-2-1-7-21(22)23-11-12-24(29-28-23)30-13-4-14-31(16-15-30)25(33)18-32(17-19-9-10-19)26(34)20-5-3-6-20/h1-2,7-8,11-12,19-20H,3-6,9-10,13-18H2
InChIKeyBOOXGBSEFIMVOD-UHFFFAOYSA-N
XLogP3.87
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.03
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclopropylmethyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]cyclobutanecarboxamide
CID 46006197
N-butyl-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 46001938
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-cyclopropylcyclopropanecarboxamide
CID 46001868
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-ethylbenzamide
CID 46002028
N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]cyclobutanecarboxamide
CID 42833251
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-propylbenzamide
CID 42834233
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-cyclopropyl-2-methylbenzamide
CID 46002056
4-chloro-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 46001975
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[2-(diethylamino)ethyl]-4-fluorobenzamide
CID 46002081
N-butyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide
CID 42833384
N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)cyclobutanecarboxamide
CID 42832359
1-[(2R)-butan-2-yl]-3-tert-butyl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea
CID 93157906

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(cyclopropylmethyl)cyclobutanecarboxamide?
The IUPAC name of N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(cyclopropylmethyl)cyclobutanecarboxamide (CID 46002095) is N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(cyclopropylmethyl)cyclobutanecarboxamide.
What is the SMILES notation for N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(cyclopropylmethyl)cyclobutanecarboxamide?
The canonical SMILES for N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(cyclopropylmethyl)cyclobutanecarboxamide is O=C(CN(CC1CC1)C(=O)C1CCC1)N1CCCN(c2ccc(-c3ccccc3Cl)nn2)CC1.
What is the InChIKey of N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(cyclopropylmethyl)cyclobutanecarboxamide?
The InChIKey is BOOXGBSEFIMVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O2/c27-22-8-2-1-7-21(22)23-11-12-24(29-28-23)30-13-4-14-31(16-15-30)25(33)18-32(17-19-9-10-19)26(34)20-5-3-6-20/h1-2,7-8,11-12,19-20H,3-6,9-10,13-18H2.
What are the key properties of N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(cyclopropylmethyl)cyclobutanecarboxamide?
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(cyclopropylmethyl)cyclobutanecarboxamide has a molecular weight of 482.03 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(cyclopropylmethyl)cyclobutanecarboxamide is sourced from PubChem (CID 46002095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).