(5S,7S)-N-[(3,4-dimethoxyphenyl)methyl]-3-phenyladamantane-1-carboxamide

C26H31NO3 — CID 98367386

IUPAC(5S,7S)-N-[(3,4-dimethoxyphenyl)methyl]-3-phenyladamantane-1-carboxamide
SMILESCOc1ccc(CNC(=O)C23C[C@H]4C[C@H](C2)CC(c2ccccc2)(C4)C3)cc1OC
InChIInChI=1S/C26H31NO3/c1-29-22-9-8-18(11-23(22)30-2)16-27-24(28)26-14-19-10-20(15-26)13-25(12-19,17-26)21-6-4-3-5-7-21/h3-9,11,19-20H,10,12-17H2,1-2H3,(H,27,28)/t19-,20-,25?,26?/m0/s1
InChIKeyRYDFHTRPVLICSI-XCGOXOSTSA-N
MW405.54 g/mol
LogP4.86
Rot. Bonds6

About (5S,7S)-N-[(3,4-dimethoxyphenyl)methyl]-3-phenyladamantane-1-carboxamide

(5S,7S)-N-[(3,4-dimethoxyphenyl)methyl]-3-phenyladamantane-1-carboxamide (PubChem CID 98367386) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is (5S,7S)-N-[(3,4-dimethoxyphenyl)methyl]-3-phenyladamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7S)-N-[(3,4-dimethoxyphenyl)methyl]-3-phenyladamantane-1-carboxamide
PubChem CID98367386
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name(5S,7S)-N-[(3,4-dimethoxyphenyl)methyl]-3-phenyladamantane-1-carboxamide
SMILESCOc1ccc(CNC(=O)C23C[C@H]4C[C@H](C2)CC(c2ccccc2)(C4)C3)cc1OC
InChIInChI=1S/C26H31NO3/c1-29-22-9-8-18(11-23(22)30-2)16-27-24(28)26-14-19-10-20(15-26)13-25(12-19,17-26)21-6-4-3-5-7-21/h3-9,11,19-20H,10,12-17H2,1-2H3,(H,27,28)/t19-,20-,25?,26?/m0/s1
InChIKeyRYDFHTRPVLICSI-XCGOXOSTSA-N
XLogP4.86
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5S,7S)-3-phenyl-1-adamantyl]acetamide
CID 98170747
3-bromo-N-[(3-methoxy-4-propoxyphenyl)methyl]adamantane-1-carboxamide
CID 55632666
(5R,7R)-3-phenyl-N-prop-2-enyladamantane-1-carboxamide
CID 98185678
3-phenyl-N-(thiophen-2-ylmethyl)adamantane-1-carboxamide
CID 52990919
3-(4-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]adamantane-1-carboxamide
CID 15983462
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98306449
(5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide
CID 2384610
N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 9269024
1-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62097486
3-(4-chlorophenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide
CID 15983341
1-N,3-N-bis(3,4-dimethoxyphenyl)adamantane-1,3-dicarboxamide
CID 2964586
(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-N-[(3,4-dimethoxyphenyl)methyl]-3-phenyladamantane-1-carboxamide?
The IUPAC name of (5S,7S)-N-[(3,4-dimethoxyphenyl)methyl]-3-phenyladamantane-1-carboxamide (CID 98367386) is (5S,7S)-N-[(3,4-dimethoxyphenyl)methyl]-3-phenyladamantane-1-carboxamide.
What is the SMILES notation for (5S,7S)-N-[(3,4-dimethoxyphenyl)methyl]-3-phenyladamantane-1-carboxamide?
The canonical SMILES for (5S,7S)-N-[(3,4-dimethoxyphenyl)methyl]-3-phenyladamantane-1-carboxamide is COc1ccc(CNC(=O)C23C[C@H]4C[C@H](C2)CC(c2ccccc2)(C4)C3)cc1OC.
What is the InChIKey of (5S,7S)-N-[(3,4-dimethoxyphenyl)methyl]-3-phenyladamantane-1-carboxamide?
The InChIKey is RYDFHTRPVLICSI-XCGOXOSTSA-N. The full InChI is InChI=1S/C26H31NO3/c1-29-22-9-8-18(11-23(22)30-2)16-27-24(28)26-14-19-10-20(15-26)13-25(12-19,17-26)21-6-4-3-5-7-21/h3-9,11,19-20H,10,12-17H2,1-2H3,(H,27,28)/t19-,20-,25?,26?/m0/s1.
What are the key properties of (5S,7S)-N-[(3,4-dimethoxyphenyl)methyl]-3-phenyladamantane-1-carboxamide?
(5S,7S)-N-[(3,4-dimethoxyphenyl)methyl]-3-phenyladamantane-1-carboxamide has a molecular weight of 405.54 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-N-[(3,4-dimethoxyphenyl)methyl]-3-phenyladamantane-1-carboxamide is sourced from PubChem (CID 98367386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).