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

C32H32ClN5O3 — CID 42832758

IUPACN-benzyl-4-chloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
SMILESCOc1cccc(-c2ccc(N3CCCN(C(=O)CN(Cc4ccccc4)C(=O)c4ccc(Cl)cc4)CC3)nn2)c1
InChIInChI=1S/C32H32ClN5O3/c1-41-28-10-5-9-26(21-28)29-15-16-30(35-34-29)36-17-6-18-37(20-19-36)31(39)23-38(22-24-7-3-2-4-8-24)32(40)25-11-13-27(33)14-12-25/h2-5,7-16,21H,6,17-20,22-23H2,1H3
InChIKeyCZAXBDWQHJJDTP-UHFFFAOYSA-N
MW570.09 g/mol
LogP5.19
Rot. Bonds8

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

N-benzyl-4-chloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (PubChem CID 42832758) has the molecular formula C32H32ClN5O3 and a molecular weight of 570.09 g/mol. Its IUPAC name is N-benzyl-4-chloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-benzyl-4-chloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
PubChem CID42832758
Molecular FormulaC32H32ClN5O3
Molecular Weight570.09 g/mol
Exact Mass569.22
IUPAC NameN-benzyl-4-chloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
SMILESCOc1cccc(-c2ccc(N3CCCN(C(=O)CN(Cc4ccccc4)C(=O)c4ccc(Cl)cc4)CC3)nn2)c1
InChIInChI=1S/C32H32ClN5O3/c1-41-28-10-5-9-26(21-28)29-15-16-30(35-34-29)36-17-6-18-37(20-19-36)31(39)23-38(22-24-7-3-2-4-8-24)32(40)25-11-13-27(33)14-12-25/h2-5,7-16,21H,6,17-20,22-23H2,1H3
InChIKeyCZAXBDWQHJJDTP-UHFFFAOYSA-N
XLogP5.19
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.09
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 42832757
1-benzyl-3-(3-chlorophenyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea
CID 42832832
N-benzyl-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 46001465
N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 46001579
N-benzyl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methoxybenzamide
CID 46000620
N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide
CID 46000551
N-benzyl-4-chloro-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 42832331
2,4-dichloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide
CID 42833983
N-benzyl-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 46147115
1-benzyl-3-tert-butyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea
CID 46001699
N-butyl-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 46001650
N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylacetamide
CID 42832811

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-chloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of N-benzyl-4-chloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (CID 42832758) is N-benzyl-4-chloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for N-benzyl-4-chloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for N-benzyl-4-chloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is COc1cccc(-c2ccc(N3CCCN(C(=O)CN(Cc4ccccc4)C(=O)c4ccc(Cl)cc4)CC3)nn2)c1.
What is the InChIKey of N-benzyl-4-chloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The InChIKey is CZAXBDWQHJJDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN5O3/c1-41-28-10-5-9-26(21-28)29-15-16-30(35-34-29)36-17-6-18-37(20-19-36)31(39)23-38(22-24-7-3-2-4-8-24)32(40)25-11-13-27(33)14-12-25/h2-5,7-16,21H,6,17-20,22-23H2,1H3.
What are the key properties of N-benzyl-4-chloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
N-benzyl-4-chloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide has a molecular weight of 570.09 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-chloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 42832758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).