2-(1-adamantyl)-4-chloro-5-[[(1R,2R)-2-methylcyclohexyl]amino]pyridazin-3-one

C21H30ClN3O — CID 7474065

IUPAC2-(1-adamantyl)-4-chloro-5-[[(1R,2R)-2-methylcyclohexyl]amino]pyridazin-3-one
SMILESC[C@@H]1CCCC[C@H]1Nc1cnn(C23CC4CC(CC(C4)C2)C3)c(=O)c1Cl
InChIInChI=1S/C21H30ClN3O/c1-13-4-2-3-5-17(13)24-18-12-23-25(20(26)19(18)22)21-9-14-6-15(10-21)8-16(7-14)11-21/h12-17,24H,2-11H2,1H3/t13-,14?,15?,16?,17-,21?/m1/s1
InChIKeyCOGHPZMQUJHMAS-RHEJXQKWSA-N
MW375.94 g/mol
LogP4.81
Rot. Bonds3

About 2-(1-adamantyl)-4-chloro-5-[[(1R,2R)-2-methylcyclohexyl]amino]pyridazin-3-one

2-(1-adamantyl)-4-chloro-5-[[(1R,2R)-2-methylcyclohexyl]amino]pyridazin-3-one (PubChem CID 7474065) has the molecular formula C21H30ClN3O and a molecular weight of 375.94 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-chloro-5-[[(1R,2R)-2-methylcyclohexyl]amino]pyridazin-3-one.

Molecular Properties

Compound Name2-(1-adamantyl)-4-chloro-5-[[(1R,2R)-2-methylcyclohexyl]amino]pyridazin-3-one
PubChem CID7474065
Molecular FormulaC21H30ClN3O
Molecular Weight375.94 g/mol
Exact Mass375.21
IUPAC Name2-(1-adamantyl)-4-chloro-5-[[(1R,2R)-2-methylcyclohexyl]amino]pyridazin-3-one
SMILESC[C@@H]1CCCC[C@H]1Nc1cnn(C23CC4CC(CC(C4)C2)C3)c(=O)c1Cl
InChIInChI=1S/C21H30ClN3O/c1-13-4-2-3-5-17(13)24-18-12-23-25(20(26)19(18)22)21-9-14-6-15(10-21)8-16(7-14)11-21/h12-17,24H,2-11H2,1H3/t13-,14?,15?,16?,17-,21?/m1/s1
InChIKeyCOGHPZMQUJHMAS-RHEJXQKWSA-N
XLogP4.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.94
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1-adamantyl)-4-chloro-5-[[(1R,2R)-2-methylcyclohexyl]amino]pyridazin-3-one with MolForge

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Related Compounds

2-[(5S,7S)-3-[5-chloro-4-[[(1S,2R)-2-methylcyclohexyl]amino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 124766692
2-(1-adamantyl)-4-chloro-5-(propan-2-ylamino)pyridazin-3-one
CID 6622978
4-chloro-2-methyl-5-[(2-methylcyclopentyl)amino]pyridazin-3-one
CID 115613233
2-(1-adamantyl)-4-chloro-5-(4-propan-2-ylanilino)pyridazin-3-one
CID 7372607
4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoate
CID 7411922
methyl 2-[5-chloro-4-[(2-methylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate
CID 114437732
2-(1-adamantyl)-4-chloro-5-(2-phenylethylamino)pyridazin-3-one
CID 7418050
2-(1-adamantyl)-4-chloro-5-(3-methoxyanilino)pyridazin-3-one
CID 7402037
4-chloro-5-[(2-hydroxycyclohexyl)amino]-2-methylpyridazin-3-one
CID 115611062
2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylamino)-4-chloropyridazin-3-one
CID 7376486
2-(1-adamantyl)-4-chloro-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 4892092
2-[(5S,7S)-3-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 98169257

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4-chloro-5-[[(1R,2R)-2-methylcyclohexyl]amino]pyridazin-3-one?
The IUPAC name of 2-(1-adamantyl)-4-chloro-5-[[(1R,2R)-2-methylcyclohexyl]amino]pyridazin-3-one (CID 7474065) is 2-(1-adamantyl)-4-chloro-5-[[(1R,2R)-2-methylcyclohexyl]amino]pyridazin-3-one.
What is the SMILES notation for 2-(1-adamantyl)-4-chloro-5-[[(1R,2R)-2-methylcyclohexyl]amino]pyridazin-3-one?
The canonical SMILES for 2-(1-adamantyl)-4-chloro-5-[[(1R,2R)-2-methylcyclohexyl]amino]pyridazin-3-one is C[C@@H]1CCCC[C@H]1Nc1cnn(C23CC4CC(CC(C4)C2)C3)c(=O)c1Cl.
What is the InChIKey of 2-(1-adamantyl)-4-chloro-5-[[(1R,2R)-2-methylcyclohexyl]amino]pyridazin-3-one?
The InChIKey is COGHPZMQUJHMAS-RHEJXQKWSA-N. The full InChI is InChI=1S/C21H30ClN3O/c1-13-4-2-3-5-17(13)24-18-12-23-25(20(26)19(18)22)21-9-14-6-15(10-21)8-16(7-14)11-21/h12-17,24H,2-11H2,1H3/t13-,14?,15?,16?,17-,21?/m1/s1.
What are the key properties of 2-(1-adamantyl)-4-chloro-5-[[(1R,2R)-2-methylcyclohexyl]amino]pyridazin-3-one?
2-(1-adamantyl)-4-chloro-5-[[(1R,2R)-2-methylcyclohexyl]amino]pyridazin-3-one has a molecular weight of 375.94 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-4-chloro-5-[[(1R,2R)-2-methylcyclohexyl]amino]pyridazin-3-one is sourced from PubChem (CID 7474065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).