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

C27H37N5O2 — CID 42832697

IUPACN-butan-2-yl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide
SMILESCCC(C)N(CC(=O)N1CCCN(c2ccc(-c3ccc(C)cc3)nn2)CC1)C(=O)C1CCC1
InChIInChI=1S/C27H37N5O2/c1-4-21(3)32(27(34)23-7-5-8-23)19-26(33)31-16-6-15-30(17-18-31)25-14-13-24(28-29-25)22-11-9-20(2)10-12-22/h9-14,21,23H,4-8,15-19H2,1-3H3
InChIKeyVBKHWPXVTBDVDY-UHFFFAOYSA-N
MW463.63 g/mol
LogP3.92
Rot. Bonds7

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

N-butan-2-yl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide (PubChem CID 42832697) has the molecular formula C27H37N5O2 and a molecular weight of 463.63 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide
PubChem CID42832697
Molecular FormulaC27H37N5O2
Molecular Weight463.63 g/mol
Exact Mass463.29
IUPAC NameN-butan-2-yl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide
SMILESCCC(C)N(CC(=O)N1CCCN(c2ccc(-c3ccc(C)cc3)nn2)CC1)C(=O)C1CCC1
InChIInChI=1S/C27H37N5O2/c1-4-21(3)32(27(34)23-7-5-8-23)19-26(33)31-16-6-15-30(17-18-31)25-14-13-24(28-29-25)22-11-9-20(2)10-12-22/h9-14,21,23H,4-8,15-19H2,1-3H3
InChIKeyVBKHWPXVTBDVDY-UHFFFAOYSA-N
XLogP3.92
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 93158127
N-butan-2-yl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 46002591
N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]cyclobutanecarboxamide
CID 93156860
N-butan-2-yl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide
CID 42833316
N-[(2R)-butan-2-yl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]cyclopropanecarboxamide
CID 93155052
N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 93156569
N-[(2R)-butan-2-yl]-4-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 93158116
N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
CID 93156617
N-[(2S)-butan-2-yl]-4-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 93158117
N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylbutyl)cyclopropanecarboxamide
CID 46001372
1-[(2R)-butan-2-yl]-3-ethyl-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea
CID 93158157
1-butan-2-yl-3-ethyl-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea
CID 46002748

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide?
The IUPAC name of N-butan-2-yl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide (CID 42832697) is N-butan-2-yl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide.
What is the SMILES notation for N-butan-2-yl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide?
The canonical SMILES for N-butan-2-yl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide is CCC(C)N(CC(=O)N1CCCN(c2ccc(-c3ccc(C)cc3)nn2)CC1)C(=O)C1CCC1.
What is the InChIKey of N-butan-2-yl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide?
The InChIKey is VBKHWPXVTBDVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O2/c1-4-21(3)32(27(34)23-7-5-8-23)19-26(33)31-16-6-15-30(17-18-31)25-14-13-24(28-29-25)22-11-9-20(2)10-12-22/h9-14,21,23H,4-8,15-19H2,1-3H3.
What are the key properties of N-butan-2-yl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide?
N-butan-2-yl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide has a molecular weight of 463.63 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide is sourced from PubChem (CID 42832697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).