N-[[(1R,3R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-methylcycloheptyl]methyl]acetamide

C21H28N4O2 — CID 145145740

IUPACN-[[(1R,3R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-methylcycloheptyl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1CC[C@H](C)C[C@@H](c2cc(-c3ccccc3O)nnc2N)C1
InChIInChI=1S/C21H28N4O2/c1-13-7-8-15(12-23-14(2)26)10-16(9-13)18-11-19(24-25-21(18)22)17-5-3-4-6-20(17)27/h3-6,11,13,15-16,27H,7-10,12H2,1-2H3,(H2,22,25)(H,23,26)/t13-,15+,16+/m0/s1
InChIKeyBZVZERUOXIIRNH-NUEKZKHPSA-N
MW368.48 g/mol
LogP3.48
Rot. Bonds4

About N-[[(1R,3R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-methylcycloheptyl]methyl]acetamide

N-[[(1R,3R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-methylcycloheptyl]methyl]acetamide (PubChem CID 145145740) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[[(1R,3R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-methylcycloheptyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(1R,3R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-methylcycloheptyl]methyl]acetamide
PubChem CID145145740
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-[[(1R,3R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-methylcycloheptyl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1CC[C@H](C)C[C@@H](c2cc(-c3ccccc3O)nnc2N)C1
InChIInChI=1S/C21H28N4O2/c1-13-7-8-15(12-23-14(2)26)10-16(9-13)18-11-19(24-25-21(18)22)17-5-3-4-6-20(17)27/h3-6,11,13,15-16,27H,7-10,12H2,1-2H3,(H2,22,25)(H,23,26)/t13-,15+,16+/m0/s1
InChIKeyBZVZERUOXIIRNH-NUEKZKHPSA-N
XLogP3.48
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-methylcycloheptyl]methyl]acetamide?
The IUPAC name of N-[[(1R,3R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-methylcycloheptyl]methyl]acetamide (CID 145145740) is N-[[(1R,3R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-methylcycloheptyl]methyl]acetamide.
What is the SMILES notation for N-[[(1R,3R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-methylcycloheptyl]methyl]acetamide?
The canonical SMILES for N-[[(1R,3R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-methylcycloheptyl]methyl]acetamide is CC(=O)NC[C@@H]1CC[C@H](C)C[C@@H](c2cc(-c3ccccc3O)nnc2N)C1.
What is the InChIKey of N-[[(1R,3R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-methylcycloheptyl]methyl]acetamide?
The InChIKey is BZVZERUOXIIRNH-NUEKZKHPSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-13-7-8-15(12-23-14(2)26)10-16(9-13)18-11-19(24-25-21(18)22)17-5-3-4-6-20(17)27/h3-6,11,13,15-16,27H,7-10,12H2,1-2H3,(H2,22,25)(H,23,26)/t13-,15+,16+/m0/s1.
What are the key properties of N-[[(1R,3R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-methylcycloheptyl]methyl]acetamide?
N-[[(1R,3R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-methylcycloheptyl]methyl]acetamide has a molecular weight of 368.48 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-methylcycloheptyl]methyl]acetamide is sourced from PubChem (CID 145145740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).