(5S,7R)-3-(4-methoxyphenyl)-N-[(2S)-1-methoxypropan-2-yl]adamantane-1-carboxamide

C22H31NO3 — CID 34835207

IUPAC(5S,7R)-3-(4-methoxyphenyl)-N-[(2S)-1-methoxypropan-2-yl]adamantane-1-carboxamide
SMILESCOC[C@H](C)NC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccc(OC)cc1)(C3)C2
InChIInChI=1S/C22H31NO3/c1-15(13-25-2)23-20(24)22-11-16-8-17(12-22)10-21(9-16,14-22)18-4-6-19(26-3)7-5-18/h4-7,15-17H,8-14H2,1-3H3,(H,23,24)/t15-,16-,17+,21?,22?/m0/s1
InChIKeySRBKDOYCFNFVHD-JZIXJXCISA-N
MW357.49 g/mol
LogP3.68
Rot. Bonds6

About (5S,7R)-3-(4-methoxyphenyl)-N-[(2S)-1-methoxypropan-2-yl]adamantane-1-carboxamide

(5S,7R)-3-(4-methoxyphenyl)-N-[(2S)-1-methoxypropan-2-yl]adamantane-1-carboxamide (PubChem CID 34835207) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is (5S,7R)-3-(4-methoxyphenyl)-N-[(2S)-1-methoxypropan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-(4-methoxyphenyl)-N-[(2S)-1-methoxypropan-2-yl]adamantane-1-carboxamide
PubChem CID34835207
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name(5S,7R)-3-(4-methoxyphenyl)-N-[(2S)-1-methoxypropan-2-yl]adamantane-1-carboxamide
SMILESCOC[C@H](C)NC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccc(OC)cc1)(C3)C2
InChIInChI=1S/C22H31NO3/c1-15(13-25-2)23-20(24)22-11-16-8-17(12-22)10-21(9-16,14-22)18-4-6-19(26-3)7-5-18/h4-7,15-17H,8-14H2,1-3H3,(H,23,24)/t15-,16-,17+,21?,22?/m0/s1
InChIKeySRBKDOYCFNFVHD-JZIXJXCISA-N
XLogP3.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R,7R)-3-(4-methoxyphenyl)-N-propan-2-yladamantane-1-carboxamide
CID 98138085
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid
CID 98044309
N-(2-cyclopropyl-2-oxoethyl)-3-(4-methoxyphenyl)adamantane-1-carboxamide
CID 127816461
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxamide
CID 98079985
N-(4-methoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 2835994
3-(4-methoxyphenyl)-N-piperidin-4-yladamantane-1-carboxamide
CID 130269489
2-[[3-(4-methoxyphenyl)adamantane-1-carbonyl]amino]benzoic acid
CID 23735496
3-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)adamantane-1-carboxamide
CID 24536593
N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-(4-methoxyphenyl)adamantane-1-carboxamide
CID 166194420
2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
CID 6591742
(5R,7R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98144224
(2S)-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
CID 2133286

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-(4-methoxyphenyl)-N-[(2S)-1-methoxypropan-2-yl]adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-(4-methoxyphenyl)-N-[(2S)-1-methoxypropan-2-yl]adamantane-1-carboxamide (CID 34835207) is (5S,7R)-3-(4-methoxyphenyl)-N-[(2S)-1-methoxypropan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-(4-methoxyphenyl)-N-[(2S)-1-methoxypropan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-(4-methoxyphenyl)-N-[(2S)-1-methoxypropan-2-yl]adamantane-1-carboxamide is COC[C@H](C)NC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccc(OC)cc1)(C3)C2.
What is the InChIKey of (5S,7R)-3-(4-methoxyphenyl)-N-[(2S)-1-methoxypropan-2-yl]adamantane-1-carboxamide?
The InChIKey is SRBKDOYCFNFVHD-JZIXJXCISA-N. The full InChI is InChI=1S/C22H31NO3/c1-15(13-25-2)23-20(24)22-11-16-8-17(12-22)10-21(9-16,14-22)18-4-6-19(26-3)7-5-18/h4-7,15-17H,8-14H2,1-3H3,(H,23,24)/t15-,16-,17+,21?,22?/m0/s1.
What are the key properties of (5S,7R)-3-(4-methoxyphenyl)-N-[(2S)-1-methoxypropan-2-yl]adamantane-1-carboxamide?
(5S,7R)-3-(4-methoxyphenyl)-N-[(2S)-1-methoxypropan-2-yl]adamantane-1-carboxamide has a molecular weight of 357.49 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-(4-methoxyphenyl)-N-[(2S)-1-methoxypropan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 34835207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).