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

C34H37N5O4 — CID 42833366

IUPACN-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(1-phenylethyl)benzamide
SMILESCOc1ccc(-c2ccc(N3CCCN(C(=O)CN(C(=O)c4ccccc4)C(C)c4ccccc4)CC3)nn2)c(OC)c1
InChIInChI=1S/C34H37N5O4/c1-25(26-11-6-4-7-12-26)39(34(41)27-13-8-5-9-14-27)24-33(40)38-20-10-19-37(21-22-38)32-18-17-30(35-36-32)29-16-15-28(42-2)23-31(29)43-3/h4-9,11-18,23,25H,10,19-22,24H2,1-3H3
InChIKeyFBCWQDTZYRHOAK-UHFFFAOYSA-N
MW579.70 g/mol
LogP5.10
Rot. Bonds9

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

N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(1-phenylethyl)benzamide (PubChem CID 42833366) has the molecular formula C34H37N5O4 and a molecular weight of 579.70 g/mol. Its IUPAC name is N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound NameN-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(1-phenylethyl)benzamide
PubChem CID42833366
Molecular FormulaC34H37N5O4
Molecular Weight579.70 g/mol
Exact Mass579.28
IUPAC NameN-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(1-phenylethyl)benzamide
SMILESCOc1ccc(-c2ccc(N3CCCN(C(=O)CN(C(=O)c4ccccc4)C(C)c4ccccc4)CC3)nn2)c(OC)c1
InChIInChI=1S/C34H37N5O4/c1-25(26-11-6-4-7-12-26)39(34(41)27-13-8-5-9-14-27)24-33(40)38-20-10-19-37(21-22-38)32-18-17-30(35-36-32)29-16-15-28(42-2)23-31(29)43-3/h4-9,11-18,23,25H,10,19-22,24H2,1-3H3
InChIKeyFBCWQDTZYRHOAK-UHFFFAOYSA-N
XLogP5.10
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide
CID 93156910
2-chloro-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide
CID 98433673
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 98411806
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-N-(1-phenylethyl)butanamide
CID 46000809
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]cyclobutanecarboxamide
CID 98433672
1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-[(1S)-1-phenylethyl]-3-propan-2-ylthiourea
CID 98416718
N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(1-phenylethyl)benzamide
CID 46147783
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 46001401
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methoxy-N-(1-phenylethyl)benzamide
CID 46001862
3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]benzamide
CID 98442519
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-methylbutyl)benzamide
CID 46002714
4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide
CID 98442536

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(1-phenylethyl)benzamide?
The IUPAC name of N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(1-phenylethyl)benzamide (CID 42833366) is N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(1-phenylethyl)benzamide.
What is the SMILES notation for N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(1-phenylethyl)benzamide?
The canonical SMILES for N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(1-phenylethyl)benzamide is COc1ccc(-c2ccc(N3CCCN(C(=O)CN(C(=O)c4ccccc4)C(C)c4ccccc4)CC3)nn2)c(OC)c1.
What is the InChIKey of N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(1-phenylethyl)benzamide?
The InChIKey is FBCWQDTZYRHOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O4/c1-25(26-11-6-4-7-12-26)39(34(41)27-13-8-5-9-14-27)24-33(40)38-20-10-19-37(21-22-38)32-18-17-30(35-36-32)29-16-15-28(42-2)23-31(29)43-3/h4-9,11-18,23,25H,10,19-22,24H2,1-3H3.
What are the key properties of N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(1-phenylethyl)benzamide?
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(1-phenylethyl)benzamide has a molecular weight of 579.70 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 42833366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).