2-[(5R,7R)-3-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid

C17H22ClN3O3 — CID 6358367

IUPAC2-[(5R,7R)-3-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESCNc1cnn(C23C[C@@H]4C[C@H](CC(CC(=O)O)(C4)C2)C3)c(=O)c1Cl
InChIInChI=1S/C17H22ClN3O3/c1-19-12-8-20-21(15(24)14(12)18)17-5-10-2-11(6-17)4-16(3-10,9-17)7-13(22)23/h8,10-11,19H,2-7,9H2,1H3,(H,22,23)/t10-,11-,16?,17?/m1/s1
InChIKeySJOQYMMMVFXIEP-QQJLWGBUSA-N
MW351.83 g/mol
LogP2.71
Rot. Bonds4

About 2-[(5R,7R)-3-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid

2-[(5R,7R)-3-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (PubChem CID 6358367) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is 2-[(5R,7R)-3-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[(5R,7R)-3-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
PubChem CID6358367
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Name2-[(5R,7R)-3-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESCNc1cnn(C23C[C@@H]4C[C@H](CC(CC(=O)O)(C4)C2)C3)c(=O)c1Cl
InChIInChI=1S/C17H22ClN3O3/c1-19-12-8-20-21(15(24)14(12)18)17-5-10-2-11(6-17)4-16(3-10,9-17)7-13(22)23/h8,10-11,19H,2-7,9H2,1H3,(H,22,23)/t10-,11-,16?,17?/m1/s1
InChIKeySJOQYMMMVFXIEP-QQJLWGBUSA-N
XLogP2.71
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5S,7S)-3-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 98169257
2-[(5R,7R)-3-(4-anilino-5-chloro-6-oxopyridazin-1-yl)-1-adamantyl]acetic acid
CID 98169443
2-[(5S,7S)-3-[5-chloro-4-(4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 98113392
2-[(5S,7S)-3-[5-chloro-6-oxo-4-(4-propan-2-ylanilino)pyridazin-1-yl]-1-adamantyl]acetic acid
CID 98169274
2-[(5S,7S)-3-[5-chloro-4-[[(1S,2R)-2-methylcyclohexyl]amino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 124766692
2-[(5R,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 6356638
2-[(5S,7S)-3-[5-chloro-4-(2,5-dimethylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 98169350
2-[(5S,7R)-3-[5-chloro-4-(naphthalen-2-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 27191182
2-[(5S,7S)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 98190929
2-[(5S,7S)-3-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 98219138
(2S,5R,7R)-1-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 98187260
(2S,5S,7S)-1-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 98187261

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,7R)-3-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The IUPAC name of 2-[(5R,7R)-3-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (CID 6358367) is 2-[(5R,7R)-3-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.
What is the SMILES notation for 2-[(5R,7R)-3-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The canonical SMILES for 2-[(5R,7R)-3-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is CNc1cnn(C23C[C@@H]4C[C@H](CC(CC(=O)O)(C4)C2)C3)c(=O)c1Cl.
What is the InChIKey of 2-[(5R,7R)-3-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The InChIKey is SJOQYMMMVFXIEP-QQJLWGBUSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c1-19-12-8-20-21(15(24)14(12)18)17-5-10-2-11(6-17)4-16(3-10,9-17)7-13(22)23/h8,10-11,19H,2-7,9H2,1H3,(H,22,23)/t10-,11-,16?,17?/m1/s1.
What are the key properties of 2-[(5R,7R)-3-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
2-[(5R,7R)-3-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid has a molecular weight of 351.83 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,7R)-3-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is sourced from PubChem (CID 6358367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).