(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxamide

C18H23NO2 — CID 98079985

IUPAC(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxamide
SMILESCOc1ccc(C23C[C@@H]4C[C@H](CC(C(N)=O)(C4)C2)C3)cc1
InChIInChI=1S/C18H23NO2/c1-21-15-4-2-14(3-5-15)17-7-12-6-13(8-17)10-18(9-12,11-17)16(19)20/h2-5,12-13H,6-11H2,1H3,(H2,19,20)/t12-,13-,17?,18?/m0/s1
InChIKeyJWCMLJPGQQVNTI-AGCBMJJTSA-N
MW285.39 g/mol
LogP3.02
Rot. Bonds3

About (5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxamide

(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxamide (PubChem CID 98079985) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxamide
PubChem CID98079985
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxamide
SMILESCOc1ccc(C23C[C@@H]4C[C@H](CC(C(N)=O)(C4)C2)C3)cc1
InChIInChI=1S/C18H23NO2/c1-21-15-4-2-14(3-5-15)17-7-12-6-13(8-17)10-18(9-12,11-17)16(19)20/h2-5,12-13H,6-11H2,1H3,(H2,19,20)/t12-,13-,17?,18?/m0/s1
InChIKeyJWCMLJPGQQVNTI-AGCBMJJTSA-N
XLogP3.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid
CID 98044309
(5R,7R)-3-(4-methoxyphenyl)-N-propan-2-yladamantane-1-carboxamide
CID 98138085
N-(2-cyclopropyl-2-oxoethyl)-3-(4-methoxyphenyl)adamantane-1-carboxamide
CID 127816461
N-(4-methoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 2835994
2-(4-methoxyphenoxy)ethyl (5S,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 2084263
3-(4-methoxyphenyl)-N-piperidin-4-yladamantane-1-carboxamide
CID 130269489
(5S,7R)-3-(4-methoxyphenyl)-N-[(2S)-1-methoxypropan-2-yl]adamantane-1-carboxamide
CID 34835207
2-[[3-(4-methoxyphenyl)adamantane-1-carbonyl]amino]benzoic acid
CID 23735496
3-thiophen-3-yladamantane-1-carboxamide
CID 13164829
3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-3-(4-methoxyphenyl)-1-adamantyl]methanone
CID 98301605
3-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)adamantane-1-carboxamide
CID 24536593
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxamide?
The IUPAC name of (5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxamide (CID 98079985) is (5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxamide is COc1ccc(C23C[C@@H]4C[C@H](CC(C(N)=O)(C4)C2)C3)cc1.
What is the InChIKey of (5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxamide?
The InChIKey is JWCMLJPGQQVNTI-AGCBMJJTSA-N. The full InChI is InChI=1S/C18H23NO2/c1-21-15-4-2-14(3-5-15)17-7-12-6-13(8-17)10-18(9-12,11-17)16(19)20/h2-5,12-13H,6-11H2,1H3,(H2,19,20)/t12-,13-,17?,18?/m0/s1.
What are the key properties of (5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxamide?
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxamide has a molecular weight of 285.39 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 98079985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).