2-[3-methyl-1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidin-2-yl]acetic acid

C26H35NO3 — CID 122714512

IUPAC2-[3-methyl-1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidin-2-yl]acetic acid
SMILESCc1ccc(C23CC4CC(CC(C(=O)N5CCCC(C)C5CC(=O)O)(C4)C2)C3)cc1
InChIInChI=1S/C26H35NO3/c1-17-5-7-21(8-6-17)25-12-19-10-20(13-25)15-26(14-19,16-25)24(30)27-9-3-4-18(2)22(27)11-23(28)29/h5-8,18-20,22H,3-4,9-16H2,1-2H3,(H,28,29)
InChIKeySUOPZFAPGQHPEV-UHFFFAOYSA-N
MW409.57 g/mol
LogP4.93
Rot. Bonds4

About 2-[3-methyl-1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidin-2-yl]acetic acid

2-[3-methyl-1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidin-2-yl]acetic acid (PubChem CID 122714512) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is 2-[3-methyl-1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidin-2-yl]acetic acid
PubChem CID122714512
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC Name2-[3-methyl-1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidin-2-yl]acetic acid
SMILESCc1ccc(C23CC4CC(CC(C(=O)N5CCCC(C)C5CC(=O)O)(C4)C2)C3)cc1
InChIInChI=1S/C26H35NO3/c1-17-5-7-21(8-6-17)25-12-19-10-20(13-25)15-26(14-19,16-25)24(30)27-9-3-4-18(2)22(27)11-23(28)29/h5-8,18-20,22H,3-4,9-16H2,1-2H3,(H,28,29)
InChIKeySUOPZFAPGQHPEV-UHFFFAOYSA-N
XLogP4.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 54.93
H-Bond Donors ≤ 51
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
2-[4-[3-(4-methylphenyl)adamantane-1-carbonyl]morpholin-2-yl]acetic acid
CID 119248000
1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carbonitrile
CID 49062811
[4-[(5S,7S)-3-(4-methylphenyl)adamantane-1-carbonyl]piperazin-1-yl]-phenylmethanone
CID 98171398
[3-(1-aminoethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone;hydrochloride
CID 119596106
(4-methylpiperidin-1-yl)-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510430
(5S,7S)-N,N-dimethyl-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98115320
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510423
2-[3-(4-methylphenyl)-1-adamantyl]-1-pyrrolidin-1-ylethanone
CID 4627883
3-[4-[4-(3-carboxy-1-adamantyl)phenyl]phenyl]adamantane-1-carboxylic acid
CID 14511576

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidin-2-yl]acetic acid?
The IUPAC name of 2-[3-methyl-1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidin-2-yl]acetic acid (CID 122714512) is 2-[3-methyl-1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[3-methyl-1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidin-2-yl]acetic acid?
The canonical SMILES for 2-[3-methyl-1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidin-2-yl]acetic acid is Cc1ccc(C23CC4CC(CC(C(=O)N5CCCC(C)C5CC(=O)O)(C4)C2)C3)cc1.
What is the InChIKey of 2-[3-methyl-1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidin-2-yl]acetic acid?
The InChIKey is SUOPZFAPGQHPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO3/c1-17-5-7-21(8-6-17)25-12-19-10-20(13-25)15-26(14-19,16-25)24(30)27-9-3-4-18(2)22(27)11-23(28)29/h5-8,18-20,22H,3-4,9-16H2,1-2H3,(H,28,29).
What are the key properties of 2-[3-methyl-1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidin-2-yl]acetic acid?
2-[3-methyl-1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidin-2-yl]acetic acid has a molecular weight of 409.57 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidin-2-yl]acetic acid is sourced from PubChem (CID 122714512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).