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

C22H30N4O2 — CID 145145593

IUPACN-[[(1R,3S,6S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-methylcyclooctyl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1CC[C@@H](C)CC[C@H](c2cc(-c3ccccc3O)nnc2N)C1
InChIInChI=1S/C22H30N4O2/c1-14-7-9-16(13-24-15(2)27)11-17(10-8-14)19-12-20(25-26-22(19)23)18-5-3-4-6-21(18)28/h3-6,12,14,16-17,28H,7-11,13H2,1-2H3,(H2,23,26)(H,24,27)/t14-,16-,17+/m1/s1
InChIKeyXCIWHGXWTUEMQS-OIISXLGYSA-N
MW382.51 g/mol
LogP3.87
Rot. Bonds4

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

N-[[(1R,3S,6S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-methylcyclooctyl]methyl]acetamide (PubChem CID 145145593) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-[[(1R,3S,6S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-methylcyclooctyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(1R,3S,6S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-methylcyclooctyl]methyl]acetamide
PubChem CID145145593
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC NameN-[[(1R,3S,6S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-methylcyclooctyl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1CC[C@@H](C)CC[C@H](c2cc(-c3ccccc3O)nnc2N)C1
InChIInChI=1S/C22H30N4O2/c1-14-7-9-16(13-24-15(2)27)11-17(10-8-14)19-12-20(25-26-22(19)23)18-5-3-4-6-21(18)28/h3-6,12,14,16-17,28H,7-11,13H2,1-2H3,(H2,23,26)(H,24,27)/t14-,16-,17+/m1/s1
InChIKeyXCIWHGXWTUEMQS-OIISXLGYSA-N
XLogP3.87
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3S,6S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-methylcyclooctyl]methyl]acetamide?
The IUPAC name of N-[[(1R,3S,6S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-methylcyclooctyl]methyl]acetamide (CID 145145593) is N-[[(1R,3S,6S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-methylcyclooctyl]methyl]acetamide.
What is the SMILES notation for N-[[(1R,3S,6S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-methylcyclooctyl]methyl]acetamide?
The canonical SMILES for N-[[(1R,3S,6S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-methylcyclooctyl]methyl]acetamide is CC(=O)NC[C@@H]1CC[C@@H](C)CC[C@H](c2cc(-c3ccccc3O)nnc2N)C1.
What is the InChIKey of N-[[(1R,3S,6S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-methylcyclooctyl]methyl]acetamide?
The InChIKey is XCIWHGXWTUEMQS-OIISXLGYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-14-7-9-16(13-24-15(2)27)11-17(10-8-14)19-12-20(25-26-22(19)23)18-5-3-4-6-21(18)28/h3-6,12,14,16-17,28H,7-11,13H2,1-2H3,(H2,23,26)(H,24,27)/t14-,16-,17+/m1/s1.
What are the key properties of N-[[(1R,3S,6S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-methylcyclooctyl]methyl]acetamide?
N-[[(1R,3S,6S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-methylcyclooctyl]methyl]acetamide has a molecular weight of 382.51 g/mol, XLogP of 3.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3S,6S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-6-methylcyclooctyl]methyl]acetamide is sourced from PubChem (CID 145145593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).