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

C23H32ClN3O3 — CID 124766692

IUPAC2-[(5S,7S)-3-[5-chloro-4-[[(1S,2R)-2-methylcyclohexyl]amino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESC[C@@H]1CCCC[C@@H]1Nc1cnn(C23C[C@H]4C[C@@H](CC(CC(=O)O)(C4)C2)C3)c(=O)c1Cl
InChIInChI=1S/C23H32ClN3O3/c1-14-4-2-3-5-17(14)26-18-12-25-27(21(30)20(18)24)23-9-15-6-16(10-23)8-22(7-15,13-23)11-19(28)29/h12,14-17,26H,2-11,13H2,1H3,(H,28,29)/t14-,15+,16+,17+,22?,23?/m1/s1
InChIKeyOAVJZXPNCAJNDB-VYASBYLMSA-N
MW433.98 g/mol
LogP4.66
Rot. Bonds5

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

2-[(5S,7S)-3-[5-chloro-4-[[(1S,2R)-2-methylcyclohexyl]amino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (PubChem CID 124766692) has the molecular formula C23H32ClN3O3 and a molecular weight of 433.98 g/mol. Its IUPAC name is 2-[(5S,7S)-3-[5-chloro-4-[[(1S,2R)-2-methylcyclohexyl]amino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[(5S,7S)-3-[5-chloro-4-[[(1S,2R)-2-methylcyclohexyl]amino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
PubChem CID124766692
Molecular FormulaC23H32ClN3O3
Molecular Weight433.98 g/mol
Exact Mass433.21
IUPAC Name2-[(5S,7S)-3-[5-chloro-4-[[(1S,2R)-2-methylcyclohexyl]amino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESC[C@@H]1CCCC[C@@H]1Nc1cnn(C23C[C@H]4C[C@@H](CC(CC(=O)O)(C4)C2)C3)c(=O)c1Cl
InChIInChI=1S/C23H32ClN3O3/c1-14-4-2-3-5-17(14)26-18-12-25-27(21(30)20(18)24)23-9-15-6-16(10-23)8-22(7-15,13-23)11-19(28)29/h12,14-17,26H,2-11,13H2,1H3,(H,28,29)/t14-,15+,16+,17+,22?,23?/m1/s1
InChIKeyOAVJZXPNCAJNDB-VYASBYLMSA-N
XLogP4.66
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.98
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S,7S)-3-[5-chloro-4-[[(1S,2R)-2-methylcyclohexyl]amino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The IUPAC name of 2-[(5S,7S)-3-[5-chloro-4-[[(1S,2R)-2-methylcyclohexyl]amino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (CID 124766692) is 2-[(5S,7S)-3-[5-chloro-4-[[(1S,2R)-2-methylcyclohexyl]amino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.
What is the SMILES notation for 2-[(5S,7S)-3-[5-chloro-4-[[(1S,2R)-2-methylcyclohexyl]amino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The canonical SMILES for 2-[(5S,7S)-3-[5-chloro-4-[[(1S,2R)-2-methylcyclohexyl]amino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is C[C@@H]1CCCC[C@@H]1Nc1cnn(C23C[C@H]4C[C@@H](CC(CC(=O)O)(C4)C2)C3)c(=O)c1Cl.
What is the InChIKey of 2-[(5S,7S)-3-[5-chloro-4-[[(1S,2R)-2-methylcyclohexyl]amino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The InChIKey is OAVJZXPNCAJNDB-VYASBYLMSA-N. The full InChI is InChI=1S/C23H32ClN3O3/c1-14-4-2-3-5-17(14)26-18-12-25-27(21(30)20(18)24)23-9-15-6-16(10-23)8-22(7-15,13-23)11-19(28)29/h12,14-17,26H,2-11,13H2,1H3,(H,28,29)/t14-,15+,16+,17+,22?,23?/m1/s1.
What are the key properties of 2-[(5S,7S)-3-[5-chloro-4-[[(1S,2R)-2-methylcyclohexyl]amino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
2-[(5S,7S)-3-[5-chloro-4-[[(1S,2R)-2-methylcyclohexyl]amino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid has a molecular weight of 433.98 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,7S)-3-[5-chloro-4-[[(1S,2R)-2-methylcyclohexyl]amino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is sourced from PubChem (CID 124766692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).