(5S)-5-(1-adamantyl)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one

C22H29N3O2 — CID 45488104

IUPAC(5S)-5-(1-adamantyl)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one
SMILESCOc1ccc([C@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
InChIInChI=1S/C22H29N3O2/c1-13-6-17(4-5-18(13)27-3)22(19(26)25(2)20(23)24-22)21-10-14-7-15(11-21)9-16(8-14)12-21/h4-6,14-16H,7-12H2,1-3H3,(H2,23,24)/t14?,15?,16?,21?,22-/m0/s1
InChIKeyHZIOSWLCMNAEBB-RCRNZYILSA-N
MW367.49 g/mol
LogP3.20
Rot. Bonds3

About (5S)-5-(1-adamantyl)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one

(5S)-5-(1-adamantyl)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one (PubChem CID 45488104) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is (5S)-5-(1-adamantyl)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5S)-5-(1-adamantyl)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one
PubChem CID45488104
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name(5S)-5-(1-adamantyl)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one
SMILESCOc1ccc([C@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
InChIInChI=1S/C22H29N3O2/c1-13-6-17(4-5-18(13)27-3)22(19(26)25(2)20(23)24-22)21-10-14-7-15(11-21)9-16(8-14)12-21/h4-6,14-16H,7-12H2,1-3H3,(H2,23,24)/t14?,15?,16?,21?,22-/m0/s1
InChIKeyHZIOSWLCMNAEBB-RCRNZYILSA-N
XLogP3.20
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1-adamantyl)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one?
The IUPAC name of (5S)-5-(1-adamantyl)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one (CID 45488104) is (5S)-5-(1-adamantyl)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one.
What is the SMILES notation for (5S)-5-(1-adamantyl)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one?
The canonical SMILES for (5S)-5-(1-adamantyl)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one is COc1ccc([C@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C.
What is the InChIKey of (5S)-5-(1-adamantyl)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one?
The InChIKey is HZIOSWLCMNAEBB-RCRNZYILSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-13-6-17(4-5-18(13)27-3)22(19(26)25(2)20(23)24-22)21-10-14-7-15(11-21)9-16(8-14)12-21/h4-6,14-16H,7-12H2,1-3H3,(H2,23,24)/t14?,15?,16?,21?,22-/m0/s1.
What are the key properties of (5S)-5-(1-adamantyl)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one?
(5S)-5-(1-adamantyl)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one has a molecular weight of 367.49 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1-adamantyl)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one is sourced from PubChem (CID 45488104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).