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

C30H35N5O4 — CID 46001388

IUPACN-(cyclopropylmethyl)-3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
SMILESCOc1ccc(-c2ccc(N3CCCN(C(=O)CN(CC4CC4)C(=O)c4cccc(OC)c4)CC3)nn2)cc1
InChIInChI=1S/C30H35N5O4/c1-38-25-11-9-23(10-12-25)27-13-14-28(32-31-27)33-15-4-16-34(18-17-33)29(36)21-35(20-22-7-8-22)30(37)24-5-3-6-26(19-24)39-2/h3,5-6,9-14,19,22H,4,7-8,15-18,20-21H2,1-2H3
InChIKeyCXFSMHKTYKNZKI-UHFFFAOYSA-N
MW529.64 g/mol
LogP3.75
Rot. Bonds9

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

N-(cyclopropylmethyl)-3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (PubChem CID 46001388) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
PubChem CID46001388
Molecular FormulaC30H35N5O4
Molecular Weight529.64 g/mol
Exact Mass529.27
IUPAC NameN-(cyclopropylmethyl)-3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
SMILESCOc1ccc(-c2ccc(N3CCCN(C(=O)CN(CC4CC4)C(=O)c4cccc(OC)c4)CC3)nn2)cc1
InChIInChI=1S/C30H35N5O4/c1-38-25-11-9-23(10-12-25)27-13-14-28(32-31-27)33-15-4-16-34(18-17-33)29(36)21-35(20-22-7-8-22)30(37)24-5-3-6-26(19-24)39-2/h3,5-6,9-14,19,22H,4,7-8,15-18,20-21H2,1-2H3
InChIKeyCXFSMHKTYKNZKI-UHFFFAOYSA-N
XLogP3.75
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98401684
N-(cyclopropylmethyl)-4-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 46001373
N-ethyl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-methoxybenzamide
CID 46002611
3-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42833906
N-ethyl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methoxybenzamide
CID 46000475
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
3-methoxy-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-propylbenzamide
CID 83281755
N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 42835214
N-butyl-3-methoxy-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide
CID 46003619
3-methoxy-N-[(2R)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide
CID 98371817
3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]benzamide
CID 98442519
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-(cyclopropylmethyl)-3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of N-(cyclopropylmethyl)-3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (CID 46001388) is N-(cyclopropylmethyl)-3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for N-(cyclopropylmethyl)-3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for N-(cyclopropylmethyl)-3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is COc1ccc(-c2ccc(N3CCCN(C(=O)CN(CC4CC4)C(=O)c4cccc(OC)c4)CC3)nn2)cc1.
What is the InChIKey of N-(cyclopropylmethyl)-3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The InChIKey is CXFSMHKTYKNZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-38-25-11-9-23(10-12-25)27-13-14-28(32-31-27)33-15-4-16-34(18-17-33)29(36)21-35(20-22-7-8-22)30(37)24-5-3-6-26(19-24)39-2/h3,5-6,9-14,19,22H,4,7-8,15-18,20-21H2,1-2H3.
What are the key properties of N-(cyclopropylmethyl)-3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
N-(cyclopropylmethyl)-3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide has a molecular weight of 529.64 g/mol, XLogP of 3.75, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 46001388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).