N-butan-2-yl-4-chloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide

C30H36ClN5O4 — CID 46000768

IUPACN-butan-2-yl-4-chloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
SMILESCCC(C)N(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H36ClN5O4/c1-5-21(2)36(30(38)22-7-10-24(31)11-8-22)20-29(37)35-16-6-15-34(17-18-35)28-14-12-25(32-33-28)23-9-13-26(39-3)27(19-23)40-4/h7-14,19,21H,5-6,15-18,20H2,1-4H3
InChIKeyYZJIPWKICZABDD-UHFFFAOYSA-N
MW566.10 g/mol
LogP4.79
Rot. Bonds9

About N-butan-2-yl-4-chloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide

N-butan-2-yl-4-chloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (PubChem CID 46000768) has the molecular formula C30H36ClN5O4 and a molecular weight of 566.10 g/mol. Its IUPAC name is N-butan-2-yl-4-chloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-chloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
PubChem CID46000768
Molecular FormulaC30H36ClN5O4
Molecular Weight566.10 g/mol
Exact Mass565.25
IUPAC NameN-butan-2-yl-4-chloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
SMILESCCC(C)N(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H36ClN5O4/c1-5-21(2)36(30(38)22-7-10-24(31)11-8-22)20-29(37)35-16-6-15-34(17-18-35)28-14-12-25(32-33-28)23-9-13-26(39-3)27(19-23)40-4/h7-14,19,21H,5-6,15-18,20H2,1-4H3
InChIKeyYZJIPWKICZABDD-UHFFFAOYSA-N
XLogP4.79
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.10
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R)-butan-2-yl]-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylbenzamide
CID 98373169
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-[(2S)-butan-2-yl]-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluorobenzamide
CID 98373128
1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-ethyl-1-propan-2-ylurea
CID 46000877
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-[(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-[(2R)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 93156626
N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxybenzamide
CID 98435449
N-[(2S)-butan-2-yl]-3-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 93156581
N-butan-2-yl-2-chloro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 42832729
N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-ethyl-4-methylbenzamide
CID 46000652
N-[(2R)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 93156632

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-chloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of N-butan-2-yl-4-chloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (CID 46000768) is N-butan-2-yl-4-chloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for N-butan-2-yl-4-chloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for N-butan-2-yl-4-chloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is CCC(C)N(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-butan-2-yl-4-chloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The InChIKey is YZJIPWKICZABDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN5O4/c1-5-21(2)36(30(38)22-7-10-24(31)11-8-22)20-29(37)35-16-6-15-34(17-18-35)28-14-12-25(32-33-28)23-9-13-26(39-3)27(19-23)40-4/h7-14,19,21H,5-6,15-18,20H2,1-4H3.
What are the key properties of N-butan-2-yl-4-chloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
N-butan-2-yl-4-chloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide has a molecular weight of 566.10 g/mol, XLogP of 4.79, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-chloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 46000768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).