2-[4-(9-bicyclo[3.3.1]nonanylamino)-5-chloro-6-oxopyridazin-1-yl]-N-[(1R)-1-pyridin-4-ylethyl]acetamide

C22H28ClN5O2 — CID 59574441

IUPAC2-[4-(9-bicyclo[3.3.1]nonanylamino)-5-chloro-6-oxopyridazin-1-yl]-N-[(1R)-1-pyridin-4-ylethyl]acetamide
SMILESC[C@@H](NC(=O)Cn1ncc(NC2C3CCCC2CCC3)c(Cl)c1=O)c1ccncc1
InChIInChI=1S/C22H28ClN5O2/c1-14(15-8-10-24-11-9-15)26-19(29)13-28-22(30)20(23)18(12-25-28)27-21-16-4-2-5-17(21)7-3-6-16/h8-12,14,16-17,21,27H,2-7,13H2,1H3,(H,26,29)/t14-,16?,17?,21?/m1/s1
InChIKeyQJKYUVGVMZSBRC-HDNVEZOSSA-N
MW429.95 g/mol
LogP3.55
Rot. Bonds6

About 2-[4-(9-bicyclo[3.3.1]nonanylamino)-5-chloro-6-oxopyridazin-1-yl]-N-[(1R)-1-pyridin-4-ylethyl]acetamide

2-[4-(9-bicyclo[3.3.1]nonanylamino)-5-chloro-6-oxopyridazin-1-yl]-N-[(1R)-1-pyridin-4-ylethyl]acetamide (PubChem CID 59574441) has the molecular formula C22H28ClN5O2 and a molecular weight of 429.95 g/mol. Its IUPAC name is 2-[4-(9-bicyclo[3.3.1]nonanylamino)-5-chloro-6-oxopyridazin-1-yl]-N-[(1R)-1-pyridin-4-ylethyl]acetamide.

Molecular Properties

Compound Name2-[4-(9-bicyclo[3.3.1]nonanylamino)-5-chloro-6-oxopyridazin-1-yl]-N-[(1R)-1-pyridin-4-ylethyl]acetamide
PubChem CID59574441
Molecular FormulaC22H28ClN5O2
Molecular Weight429.95 g/mol
Exact Mass429.19
IUPAC Name2-[4-(9-bicyclo[3.3.1]nonanylamino)-5-chloro-6-oxopyridazin-1-yl]-N-[(1R)-1-pyridin-4-ylethyl]acetamide
SMILESC[C@@H](NC(=O)Cn1ncc(NC2C3CCCC2CCC3)c(Cl)c1=O)c1ccncc1
InChIInChI=1S/C22H28ClN5O2/c1-14(15-8-10-24-11-9-15)26-19(29)13-28-22(30)20(23)18(12-25-28)27-21-16-4-2-5-17(21)7-3-6-16/h8-12,14,16-17,21,27H,2-7,13H2,1H3,(H,26,29)/t14-,16?,17?,21?/m1/s1
InChIKeyQJKYUVGVMZSBRC-HDNVEZOSSA-N
XLogP3.55
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-bicyclo[3.3.1]nonanylamino)-5-chloro-6-oxopyridazin-1-yl]-N-[(1R)-1-pyridin-4-ylethyl]acetamide?
The IUPAC name of 2-[4-(9-bicyclo[3.3.1]nonanylamino)-5-chloro-6-oxopyridazin-1-yl]-N-[(1R)-1-pyridin-4-ylethyl]acetamide (CID 59574441) is 2-[4-(9-bicyclo[3.3.1]nonanylamino)-5-chloro-6-oxopyridazin-1-yl]-N-[(1R)-1-pyridin-4-ylethyl]acetamide.
What is the SMILES notation for 2-[4-(9-bicyclo[3.3.1]nonanylamino)-5-chloro-6-oxopyridazin-1-yl]-N-[(1R)-1-pyridin-4-ylethyl]acetamide?
The canonical SMILES for 2-[4-(9-bicyclo[3.3.1]nonanylamino)-5-chloro-6-oxopyridazin-1-yl]-N-[(1R)-1-pyridin-4-ylethyl]acetamide is C[C@@H](NC(=O)Cn1ncc(NC2C3CCCC2CCC3)c(Cl)c1=O)c1ccncc1.
What is the InChIKey of 2-[4-(9-bicyclo[3.3.1]nonanylamino)-5-chloro-6-oxopyridazin-1-yl]-N-[(1R)-1-pyridin-4-ylethyl]acetamide?
The InChIKey is QJKYUVGVMZSBRC-HDNVEZOSSA-N. The full InChI is InChI=1S/C22H28ClN5O2/c1-14(15-8-10-24-11-9-15)26-19(29)13-28-22(30)20(23)18(12-25-28)27-21-16-4-2-5-17(21)7-3-6-16/h8-12,14,16-17,21,27H,2-7,13H2,1H3,(H,26,29)/t14-,16?,17?,21?/m1/s1.
What are the key properties of 2-[4-(9-bicyclo[3.3.1]nonanylamino)-5-chloro-6-oxopyridazin-1-yl]-N-[(1R)-1-pyridin-4-ylethyl]acetamide?
2-[4-(9-bicyclo[3.3.1]nonanylamino)-5-chloro-6-oxopyridazin-1-yl]-N-[(1R)-1-pyridin-4-ylethyl]acetamide has a molecular weight of 429.95 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9-bicyclo[3.3.1]nonanylamino)-5-chloro-6-oxopyridazin-1-yl]-N-[(1R)-1-pyridin-4-ylethyl]acetamide is sourced from PubChem (CID 59574441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).