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

C27H40N2O2 — CID 162525908

IUPAC[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methoxyethyl)-3-phenyl-1-adamantyl]methanone
SMILESCOCCC1C2CC3(C(=O)N4CC[C@H](N)C(C)(C)C4)CC1CC(c1ccccc1)(C2)C3
InChIInChI=1S/C27H40N2O2/c1-25(2)18-29(11-9-23(25)28)24(30)27-15-19-13-26(17-27,21-7-5-4-6-8-21)14-20(16-27)22(19)10-12-31-3/h4-8,19-20,22-23H,9-18,28H2,1-3H3/t19?,20?,22?,23-,26?,27?/m0/s1
InChIKeyRCQOMPANFWSFAY-KLLIWWEISA-N
MW424.63 g/mol
LogP4.37
Rot. Bonds5

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

[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methoxyethyl)-3-phenyl-1-adamantyl]methanone (PubChem CID 162525908) has the molecular formula C27H40N2O2 and a molecular weight of 424.63 g/mol. Its IUPAC name is [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methoxyethyl)-3-phenyl-1-adamantyl]methanone.

Molecular Properties

Compound Name[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methoxyethyl)-3-phenyl-1-adamantyl]methanone
PubChem CID162525908
Molecular FormulaC27H40N2O2
Molecular Weight424.63 g/mol
Exact Mass424.31
IUPAC Name[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methoxyethyl)-3-phenyl-1-adamantyl]methanone
SMILESCOCCC1C2CC3(C(=O)N4CC[C@H](N)C(C)(C)C4)CC1CC(c1ccccc1)(C2)C3
InChIInChI=1S/C27H40N2O2/c1-25(2)18-29(11-9-23(25)28)24(30)27-15-19-13-26(17-27,21-7-5-4-6-8-21)14-20(16-27)22(19)10-12-31-3/h4-8,19-20,22-23H,9-18,28H2,1-3H3/t19?,20?,22?,23-,26?,27?/m0/s1
InChIKeyRCQOMPANFWSFAY-KLLIWWEISA-N
XLogP4.37
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.63
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-adamantyl]methanone
CID 162525540
[(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
N-(4-aminocyclohexyl)-6-(2-methoxyethyl)-3-phenyladamantane-1-carboxamide
CID 175633706
[(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
methyl 6-(2-hydroxyethyl)-3-phenyladamantane-1-carboxylate
CID 171762434
[(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
(4-methylpiperidin-1-yl)-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510430

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methoxyethyl)-3-phenyl-1-adamantyl]methanone?
The IUPAC name of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methoxyethyl)-3-phenyl-1-adamantyl]methanone (CID 162525908) is [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methoxyethyl)-3-phenyl-1-adamantyl]methanone.
What is the SMILES notation for [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methoxyethyl)-3-phenyl-1-adamantyl]methanone?
The canonical SMILES for [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methoxyethyl)-3-phenyl-1-adamantyl]methanone is COCCC1C2CC3(C(=O)N4CC[C@H](N)C(C)(C)C4)CC1CC(c1ccccc1)(C2)C3.
What is the InChIKey of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methoxyethyl)-3-phenyl-1-adamantyl]methanone?
The InChIKey is RCQOMPANFWSFAY-KLLIWWEISA-N. The full InChI is InChI=1S/C27H40N2O2/c1-25(2)18-29(11-9-23(25)28)24(30)27-15-19-13-26(17-27,21-7-5-4-6-8-21)14-20(16-27)22(19)10-12-31-3/h4-8,19-20,22-23H,9-18,28H2,1-3H3/t19?,20?,22?,23-,26?,27?/m0/s1.
What are the key properties of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methoxyethyl)-3-phenyl-1-adamantyl]methanone?
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methoxyethyl)-3-phenyl-1-adamantyl]methanone has a molecular weight of 424.63 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methoxyethyl)-3-phenyl-1-adamantyl]methanone is sourced from PubChem (CID 162525908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).