(5S,7R)-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(3-methyl-1,2,4-triazol-1-yl)adamantane-1-carboxamide

C25H35N5O — CID 51585058

IUPAC(5S,7R)-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(3-methyl-1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESCc1ccc([C@H](CNC(=O)C23C[C@H]4C[C@@H](C2)CC(n2cnc(C)n2)(C4)C3)N(C)C)cc1
InChIInChI=1S/C25H35N5O/c1-17-5-7-21(8-6-17)22(29(3)4)14-26-23(31)24-10-19-9-20(11-24)13-25(12-19,15-24)30-16-27-18(2)28-30/h5-8,16,19-20,22H,9-15H2,1-4H3,(H,26,31)/t19-,20+,22-,24?,25?/m0/s1
InChIKeyFQBFIQUSOKGVOO-QQASBRCQSA-N
MW421.59 g/mol
LogP3.61
Rot. Bonds6

About (5S,7R)-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(3-methyl-1,2,4-triazol-1-yl)adamantane-1-carboxamide

(5S,7R)-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(3-methyl-1,2,4-triazol-1-yl)adamantane-1-carboxamide (PubChem CID 51585058) has the molecular formula C25H35N5O and a molecular weight of 421.59 g/mol. Its IUPAC name is (5S,7R)-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(3-methyl-1,2,4-triazol-1-yl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(3-methyl-1,2,4-triazol-1-yl)adamantane-1-carboxamide
PubChem CID51585058
Molecular FormulaC25H35N5O
Molecular Weight421.59 g/mol
Exact Mass421.28
IUPAC Name(5S,7R)-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(3-methyl-1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESCc1ccc([C@H](CNC(=O)C23C[C@H]4C[C@@H](C2)CC(n2cnc(C)n2)(C4)C3)N(C)C)cc1
InChIInChI=1S/C25H35N5O/c1-17-5-7-21(8-6-17)22(29(3)4)14-26-23(31)24-10-19-9-20(11-24)13-25(12-19,15-24)30-16-27-18(2)28-30/h5-8,16,19-20,22H,9-15H2,1-4H3,(H,26,31)/t19-,20+,22-,24?,25?/m0/s1
InChIKeyFQBFIQUSOKGVOO-QQASBRCQSA-N
XLogP3.61
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,7R)-3-bromo-N-[(2S)-2-(dimethylamino)-2-phenylethyl]adamantane-1-carboxamide
CID 99848104
N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]adamantane-1-carboxamide
CID 39951386
(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide
CID 100865001
(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide
CID 100865007
(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide
CID 98311369
(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide
CID 98311372
N-[3-(3-methyl-1,2,4-triazol-1-yl)-1-adamantyl]acetamide
CID 3995040
(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]adamantane-1-carboxamide
CID 98328132
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethylphenyl)adamantane-1-carboxamide
CID 4158749
N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]adamantane-1-carboxamide
CID 43842812
3-(3-bromo-1,2,4-triazol-1-yl)-N-[(2-ethylpyrazol-3-yl)methyl]adamantane-1-carboxamide
CID 19294479
3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide
CID 19290374

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(3-methyl-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(3-methyl-1,2,4-triazol-1-yl)adamantane-1-carboxamide (CID 51585058) is (5S,7R)-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(3-methyl-1,2,4-triazol-1-yl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(3-methyl-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(3-methyl-1,2,4-triazol-1-yl)adamantane-1-carboxamide is Cc1ccc([C@H](CNC(=O)C23C[C@H]4C[C@@H](C2)CC(n2cnc(C)n2)(C4)C3)N(C)C)cc1.
What is the InChIKey of (5S,7R)-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(3-methyl-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The InChIKey is FQBFIQUSOKGVOO-QQASBRCQSA-N. The full InChI is InChI=1S/C25H35N5O/c1-17-5-7-21(8-6-17)22(29(3)4)14-26-23(31)24-10-19-9-20(11-24)13-25(12-19,15-24)30-16-27-18(2)28-30/h5-8,16,19-20,22H,9-15H2,1-4H3,(H,26,31)/t19-,20+,22-,24?,25?/m0/s1.
What are the key properties of (5S,7R)-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(3-methyl-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
(5S,7R)-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(3-methyl-1,2,4-triazol-1-yl)adamantane-1-carboxamide has a molecular weight of 421.59 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(3-methyl-1,2,4-triazol-1-yl)adamantane-1-carboxamide is sourced from PubChem (CID 51585058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).