[4-[(5S,7S)-3-(4-methylphenyl)adamantane-1-carbonyl]piperazin-1-yl]-phenylmethanone

C29H34N2O2 — CID 98171398

IUPAC[4-[(5S,7S)-3-(4-methylphenyl)adamantane-1-carbonyl]piperazin-1-yl]-phenylmethanone
SMILESCc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)N5CCN(C(=O)c6ccccc6)CC5)(C4)C2)C3)cc1
InChIInChI=1S/C29H34N2O2/c1-21-7-9-25(10-8-21)28-16-22-15-23(17-28)19-29(18-22,20-28)27(33)31-13-11-30(12-14-31)26(32)24-5-3-2-4-6-24/h2-10,22-23H,11-20H2,1H3/t22-,23-,28?,29?/m0/s1
InChIKeyUHHJYIWTSWJHKP-AEACUUAWSA-N
MW442.60 g/mol
LogP4.82
Rot. Bonds3

About [4-[(5S,7S)-3-(4-methylphenyl)adamantane-1-carbonyl]piperazin-1-yl]-phenylmethanone

[4-[(5S,7S)-3-(4-methylphenyl)adamantane-1-carbonyl]piperazin-1-yl]-phenylmethanone (PubChem CID 98171398) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is [4-[(5S,7S)-3-(4-methylphenyl)adamantane-1-carbonyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(5S,7S)-3-(4-methylphenyl)adamantane-1-carbonyl]piperazin-1-yl]-phenylmethanone
PubChem CID98171398
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name[4-[(5S,7S)-3-(4-methylphenyl)adamantane-1-carbonyl]piperazin-1-yl]-phenylmethanone
SMILESCc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)N5CCN(C(=O)c6ccccc6)CC5)(C4)C2)C3)cc1
InChIInChI=1S/C29H34N2O2/c1-21-7-9-25(10-8-21)28-16-22-15-23(17-28)19-29(18-22,20-28)27(33)31-13-11-30(12-14-31)26(32)24-5-3-2-4-6-24/h2-10,22-23H,11-20H2,1H3/t22-,23-,28?,29?/m0/s1
InChIKeyUHHJYIWTSWJHKP-AEACUUAWSA-N
XLogP4.82
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5R,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid
CID 98043389
azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510423
1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carbonitrile
CID 49062811
1,4-diazepan-1-yl-(3-phenyl-1-adamantyl)methanone
CID 130269344
azepan-1-yl-[1-[(5S,7S)-3-phenyladamantane-1-carbonyl]piperidin-4-yl]methanone
CID 98537815
3,4-dihydro-1H-isoquinolin-2-yl-(3-phenyl-1-adamantyl)methanone
CID 52990849
[3-(1-aminoethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone;hydrochloride
CID 119596106
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
(2S)-3-methyl-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid
CID 7375936
N-[[3-(4-methylphenyl)-1-adamantyl]methyl]benzamide
CID 4160024
3-[4-[4-(3-carboxy-1-adamantyl)phenyl]phenyl]adamantane-1-carboxylic acid
CID 14511576

Frequently Asked Questions

What is the IUPAC name of [4-[(5S,7S)-3-(4-methylphenyl)adamantane-1-carbonyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[(5S,7S)-3-(4-methylphenyl)adamantane-1-carbonyl]piperazin-1-yl]-phenylmethanone (CID 98171398) is [4-[(5S,7S)-3-(4-methylphenyl)adamantane-1-carbonyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[(5S,7S)-3-(4-methylphenyl)adamantane-1-carbonyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[(5S,7S)-3-(4-methylphenyl)adamantane-1-carbonyl]piperazin-1-yl]-phenylmethanone is Cc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)N5CCN(C(=O)c6ccccc6)CC5)(C4)C2)C3)cc1.
What is the InChIKey of [4-[(5S,7S)-3-(4-methylphenyl)adamantane-1-carbonyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is UHHJYIWTSWJHKP-AEACUUAWSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-21-7-9-25(10-8-21)28-16-22-15-23(17-28)19-29(18-22,20-28)27(33)31-13-11-30(12-14-31)26(32)24-5-3-2-4-6-24/h2-10,22-23H,11-20H2,1H3/t22-,23-,28?,29?/m0/s1.
What are the key properties of [4-[(5S,7S)-3-(4-methylphenyl)adamantane-1-carbonyl]piperazin-1-yl]-phenylmethanone?
[4-[(5S,7S)-3-(4-methylphenyl)adamantane-1-carbonyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 442.60 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5S,7S)-3-(4-methylphenyl)adamantane-1-carbonyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 98171398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).