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

C34H36ClN5O4 — CID 98433673

IUPAC2-chloro-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide
SMILESCOc1ccc(-c2ccc(N3CCCN(C(=O)CN(C(=O)c4ccccc4Cl)[C@@H](C)c4ccccc4)CC3)nn2)c(OC)c1
InChIInChI=1S/C34H36ClN5O4/c1-24(25-10-5-4-6-11-25)40(34(42)27-12-7-8-13-29(27)35)23-33(41)39-19-9-18-38(20-21-39)32-17-16-30(36-37-32)28-15-14-26(43-2)22-31(28)44-3/h4-8,10-17,22,24H,9,18-21,23H2,1-3H3/t24-/m0/s1
InChIKeyGMTLHESURLOXCA-DEOSSOPVSA-N
MW614.15 g/mol
LogP5.76
Rot. Bonds9

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

2-chloro-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 98433673) has the molecular formula C34H36ClN5O4 and a molecular weight of 614.15 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide
PubChem CID98433673
Molecular FormulaC34H36ClN5O4
Molecular Weight614.15 g/mol
Exact Mass613.25
IUPAC Name2-chloro-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide
SMILESCOc1ccc(-c2ccc(N3CCCN(C(=O)CN(C(=O)c4ccccc4Cl)[C@@H](C)c4ccccc4)CC3)nn2)c(OC)c1
InChIInChI=1S/C34H36ClN5O4/c1-24(25-10-5-4-6-11-25)40(34(42)27-12-7-8-13-29(27)35)23-33(41)39-19-9-18-38(20-21-39)32-17-16-30(36-37-32)28-15-14-26(43-2)22-31(28)44-3/h4-8,10-17,22,24H,9,18-21,23H2,1-3H3/t24-/m0/s1
InChIKeyGMTLHESURLOXCA-DEOSSOPVSA-N
XLogP5.76
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.15
LogP ≤ 55.76
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-(1-phenylethyl)benzamide
CID 42833366
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide
CID 93156910
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]cyclobutanecarboxamide
CID 98433672
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
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-(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-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methoxy-N-(1-phenylethyl)benzamide
CID 46001862
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-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 98439604
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(1-phenylethyl)benzamide
CID 46001855
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-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]benzamide
CID 98439596

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 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) is 2-chloro-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide is COc1ccc(-c2ccc(N3CCCN(C(=O)CN(C(=O)c4ccccc4Cl)[C@@H](C)c4ccccc4)CC3)nn2)c(OC)c1.
What is the InChIKey of 2-chloro-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is GMTLHESURLOXCA-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H36ClN5O4/c1-24(25-10-5-4-6-11-25)40(34(42)27-12-7-8-13-29(27)35)23-33(41)39-19-9-18-38(20-21-39)32-17-16-30(36-37-32)28-15-14-26(43-2)22-31(28)44-3/h4-8,10-17,22,24H,9,18-21,23H2,1-3H3/t24-/m0/s1.
What are the key properties of 2-chloro-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide?
2-chloro-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 614.15 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 98433673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).