[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-adamantyl]methanone

C32H42N2O — CID 162525540

IUPAC[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-adamantyl]methanone
SMILESCC1(C)CN(C(=O)C23CC4CC(c5ccccc5)(CC(C2)C4CCc2ccccc2)C3)CC[C@@H]1N
InChIInChI=1S/C32H42N2O/c1-30(2)22-34(16-15-28(30)33)29(35)32-19-24-17-31(21-32,26-11-7-4-8-12-26)18-25(20-32)27(24)14-13-23-9-5-3-6-10-23/h3-12,24-25,27-28H,13-22,33H2,1-2H3/t24?,25?,27?,28-,31?,32?/m0/s1
InChIKeyKJKARZMVSCPGRA-KLYFNCRZSA-N
MW470.70 g/mol
LogP5.97
Rot. Bonds5

About [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-adamantyl]methanone

[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-adamantyl]methanone (PubChem CID 162525540) has the molecular formula C32H42N2O and a molecular weight of 470.70 g/mol. Its IUPAC name is [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-adamantyl]methanone.

Molecular Properties

Compound Name[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-adamantyl]methanone
PubChem CID162525540
Molecular FormulaC32H42N2O
Molecular Weight470.70 g/mol
Exact Mass470.33
IUPAC Name[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-adamantyl]methanone
SMILESCC1(C)CN(C(=O)C23CC4CC(c5ccccc5)(CC(C2)C4CCc2ccccc2)C3)CC[C@@H]1N
InChIInChI=1S/C32H42N2O/c1-30(2)22-34(16-15-28(30)33)29(35)32-19-24-17-31(21-32,26-11-7-4-8-12-26)18-25(20-32)27(24)14-13-23-9-5-3-6-10-23/h3-12,24-25,27-28H,13-22,33H2,1-2H3/t24?,25?,27?,28-,31?,32?/m0/s1
InChIKeyKJKARZMVSCPGRA-KLYFNCRZSA-N
XLogP5.97
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-adamantyl]methanone with MolForge

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Related Compounds

[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methoxyethyl)-3-phenyl-1-adamantyl]methanone
CID 162525908
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-methyl-3-phenyl-1-adamantyl)methanone
CID 162526040
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(2-benzyl-7-phenyl-2-azatricyclo[3.3.1.13,7]decan-5-yl)methanone
CID 162525834
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(cyclopropylmethyl)-3-phenyl-1-adamantyl]methanethione
CID 162525288
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methyliminoethylidene)-3-phenyl-1-adamantyl]methanone
CID 175635779
2-[5-[(4S)-4-amino-3,3-dimethylpiperidine-1-carbonyl]-7-phenyl-2-adamantylidene]acetonitrile
CID 162526129
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzyl-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl)methanethione
CID 166908949
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-tricyclo[3.3.0.03,7]octanyl]methanethione
CID 162525813
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-phenylpropan-1-one
CID 115269770
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(1'-benzylsulfanyl-3-phenylspiro[adamantane-6,2'-azetidine]-1-yl)methanethione
CID 175628226
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-methyl-3-phenyl-6-propyl-1-adamantyl)methanethione
CID 171762435
(3-phenyl-6-prop-2-ynylidene-1-adamantyl)-[(4S)-3,3,4-trimethylpiperidin-1-yl]methanone
CID 175623619

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-adamantyl]methanone?
The IUPAC name of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-adamantyl]methanone (CID 162525540) is [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-adamantyl]methanone.
What is the SMILES notation for [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-adamantyl]methanone?
The canonical SMILES for [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-adamantyl]methanone is CC1(C)CN(C(=O)C23CC4CC(c5ccccc5)(CC(C2)C4CCc2ccccc2)C3)CC[C@@H]1N.
What is the InChIKey of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-adamantyl]methanone?
The InChIKey is KJKARZMVSCPGRA-KLYFNCRZSA-N. The full InChI is InChI=1S/C32H42N2O/c1-30(2)22-34(16-15-28(30)33)29(35)32-19-24-17-31(21-32,26-11-7-4-8-12-26)18-25(20-32)27(24)14-13-23-9-5-3-6-10-23/h3-12,24-25,27-28H,13-22,33H2,1-2H3/t24?,25?,27?,28-,31?,32?/m0/s1.
What are the key properties of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-adamantyl]methanone?
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-adamantyl]methanone has a molecular weight of 470.70 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-adamantyl]methanone is sourced from PubChem (CID 162525540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).