azane;deuterioethane;methane;3-phenyladamantane-1-carboxamide;3-phenyladamantane-1-carboxylic acid

C37H54N2O3 — CID 158928866

IUPACazane;deuterioethane;methane;3-phenyladamantane-1-carboxamide;3-phenyladamantane-1-carboxylic acid
SMILESC.N.NC(=O)C12CC3CC(C1)CC(c1ccccc1)(C3)C2.O=C(O)C12CC3CC(C1)CC(c1ccccc1)(C3)C2.[2H]CC
InChIInChI=1S/C17H21NO.C17H20O2.C2H6.CH4.H3N/c2*18-15(19)17-9-12-6-13(10-17)8-16(7-12,11-17)14-4-2-1-3-5-14;1-2;;/h1-5,12-13H,6-11H2,(H2,18,19);1-5,12-13H,6-11H2,(H,18,19);1-2H3;1H4;1H3/i;;1D;;
InChIKeyCAGANKLXGLCMBD-JCJDDGPNSA-N
MW575.86 g/mol
LogP8.44
Rot. Bonds4

About azane;deuterioethane;methane;3-phenyladamantane-1-carboxamide;3-phenyladamantane-1-carboxylic acid

azane;deuterioethane;methane;3-phenyladamantane-1-carboxamide;3-phenyladamantane-1-carboxylic acid (PubChem CID 158928866) has the molecular formula C37H54N2O3 and a molecular weight of 575.86 g/mol. Its IUPAC name is azane;deuterioethane;methane;3-phenyladamantane-1-carboxamide;3-phenyladamantane-1-carboxylic acid.

Molecular Properties

Compound Nameazane;deuterioethane;methane;3-phenyladamantane-1-carboxamide;3-phenyladamantane-1-carboxylic acid
PubChem CID158928866
Molecular FormulaC37H54N2O3
Molecular Weight575.86 g/mol
Exact Mass575.42
IUPAC Nameazane;deuterioethane;methane;3-phenyladamantane-1-carboxamide;3-phenyladamantane-1-carboxylic acid
SMILESC.N.NC(=O)C12CC3CC(C1)CC(c1ccccc1)(C3)C2.O=C(O)C12CC3CC(C1)CC(c1ccccc1)(C3)C2.[2H]CC
InChIInChI=1S/C17H21NO.C17H20O2.C2H6.CH4.H3N/c2*18-15(19)17-9-12-6-13(10-17)8-16(7-12,11-17)14-4-2-1-3-5-14;1-2;;/h1-5,12-13H,6-11H2,(H2,18,19);1-5,12-13H,6-11H2,(H,18,19);1-2H3;1H4;1H3/i;;1D;;
InChIKeyCAGANKLXGLCMBD-JCJDDGPNSA-N
XLogP8.44
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.86
LogP ≤ 58.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
3-[4-[4-(3-carboxy-1-adamantyl)phenyl]phenyl]adamantane-1-carboxylic acid
CID 14511576
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxamide
CID 98079985
3-thiophen-3-yladamantane-1-carboxamide
CID 13164829
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid
CID 98044309
(2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate
CID 98406265
(3R,5R)-3-methyl-5-phenyladamantane-1-carboxamide
CID 137435862
2-(methylamino)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone
CID 98161313
azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510423
(5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid
CID 1250843
2-[(5R,7S)-3-phenyl-1-adamantyl]acetamide
CID 27835435
3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate
CID 3417416

Frequently Asked Questions

What is the IUPAC name of azane;deuterioethane;methane;3-phenyladamantane-1-carboxamide;3-phenyladamantane-1-carboxylic acid?
The IUPAC name of azane;deuterioethane;methane;3-phenyladamantane-1-carboxamide;3-phenyladamantane-1-carboxylic acid (CID 158928866) is azane;deuterioethane;methane;3-phenyladamantane-1-carboxamide;3-phenyladamantane-1-carboxylic acid.
What is the SMILES notation for azane;deuterioethane;methane;3-phenyladamantane-1-carboxamide;3-phenyladamantane-1-carboxylic acid?
The canonical SMILES for azane;deuterioethane;methane;3-phenyladamantane-1-carboxamide;3-phenyladamantane-1-carboxylic acid is C.N.NC(=O)C12CC3CC(C1)CC(c1ccccc1)(C3)C2.O=C(O)C12CC3CC(C1)CC(c1ccccc1)(C3)C2.[2H]CC.
What is the InChIKey of azane;deuterioethane;methane;3-phenyladamantane-1-carboxamide;3-phenyladamantane-1-carboxylic acid?
The InChIKey is CAGANKLXGLCMBD-JCJDDGPNSA-N. The full InChI is InChI=1S/C17H21NO.C17H20O2.C2H6.CH4.H3N/c2*18-15(19)17-9-12-6-13(10-17)8-16(7-12,11-17)14-4-2-1-3-5-14;1-2;;/h1-5,12-13H,6-11H2,(H2,18,19);1-5,12-13H,6-11H2,(H,18,19);1-2H3;1H4;1H3/i;;1D;;.
What are the key properties of azane;deuterioethane;methane;3-phenyladamantane-1-carboxamide;3-phenyladamantane-1-carboxylic acid?
azane;deuterioethane;methane;3-phenyladamantane-1-carboxamide;3-phenyladamantane-1-carboxylic acid has a molecular weight of 575.86 g/mol, XLogP of 8.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;deuterioethane;methane;3-phenyladamantane-1-carboxamide;3-phenyladamantane-1-carboxylic acid is sourced from PubChem (CID 158928866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).