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

C31H39N5O4 — CID 98373169

IUPACN-[(2R)-butan-2-yl]-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylbenzamide
SMILESCC[C@@H](C)N(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(=O)c1ccccc1C
InChIInChI=1S/C31H39N5O4/c1-6-23(3)36(31(38)25-11-8-7-10-22(25)2)21-30(37)35-17-9-16-34(18-19-35)29-15-13-26(32-33-29)24-12-14-27(39-4)28(20-24)40-5/h7-8,10-15,20,23H,6,9,16-19,21H2,1-5H3/t23-/m1/s1
InChIKeyUMGHRKJDMFQAPT-HSZRJFAPSA-N
MW545.68 g/mol
LogP4.45
Rot. Bonds9

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

N-[(2R)-butan-2-yl]-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylbenzamide (PubChem CID 98373169) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylbenzamide
PubChem CID98373169
Molecular FormulaC31H39N5O4
Molecular Weight545.68 g/mol
Exact Mass545.30
IUPAC NameN-[(2R)-butan-2-yl]-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylbenzamide
SMILESCC[C@@H](C)N(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(=O)c1ccccc1C
InChIInChI=1S/C31H39N5O4/c1-6-23(3)36(31(38)25-11-8-7-10-22(25)2)21-30(37)35-17-9-16-34(18-19-35)29-15-13-26(32-33-29)24-12-14-27(39-4)28(20-24)40-5/h7-8,10-15,20,23H,6,9,16-19,21H2,1-5H3/t23-/m1/s1
InChIKeyUMGHRKJDMFQAPT-HSZRJFAPSA-N
XLogP4.45
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-butan-2-yl-2-chloro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 42832729
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]-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluorobenzamide
CID 98373128
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]-3-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 93156581
N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-fluoro-N-[(2R)-2-methylbutyl]benzamide
CID 98370603
N-[(2R)-butan-2-yl]-2-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 93157275
N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 98406853
N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide
CID 42833325
N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(1-phenylethyl)acetamide
CID 46000643

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylbenzamide?
The IUPAC name of 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) is N-[(2R)-butan-2-yl]-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylbenzamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylbenzamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylbenzamide is CC[C@@H](C)N(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(=O)c1ccccc1C.
What is the InChIKey of N-[(2R)-butan-2-yl]-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylbenzamide?
The InChIKey is UMGHRKJDMFQAPT-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H39N5O4/c1-6-23(3)36(31(38)25-11-8-7-10-22(25)2)21-30(37)35-17-9-16-34(18-19-35)29-15-13-26(32-33-29)24-12-14-27(39-4)28(20-24)40-5/h7-8,10-15,20,23H,6,9,16-19,21H2,1-5H3/t23-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylbenzamide?
N-[(2R)-butan-2-yl]-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylbenzamide has a molecular weight of 545.68 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylbenzamide is sourced from PubChem (CID 98373169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).