[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(2-benzyl-7-phenyl-2-azatricyclo[3.3.1.13,7]decan-5-yl)methanone

C30H39N3O — CID 162525834

IUPAC[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(2-benzyl-7-phenyl-2-azatricyclo[3.3.1.13,7]decan-5-yl)methanone
SMILESCC1(C)CN(C(=O)C23CC4CC(c5ccccc5)(CC(C2)N4Cc2ccccc2)C3)CC[C@@H]1N
InChIInChI=1S/C30H39N3O/c1-28(2)21-32(14-13-26(28)31)27(34)30-17-24-15-29(20-30,23-11-7-4-8-12-23)16-25(18-30)33(24)19-22-9-5-3-6-10-22/h3-12,24-26H,13-21,31H2,1-2H3/t24?,25?,26-,29?,30?/m0/s1
InChIKeyAXAZXCNTIZAYBB-ZXHKKLKTSA-N
MW457.66 g/mol
LogP4.73
Rot. Bonds4

About [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(2-benzyl-7-phenyl-2-azatricyclo[3.3.1.13,7]decan-5-yl)methanone

[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(2-benzyl-7-phenyl-2-azatricyclo[3.3.1.13,7]decan-5-yl)methanone (PubChem CID 162525834) has the molecular formula C30H39N3O and a molecular weight of 457.66 g/mol. Its IUPAC name is [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(2-benzyl-7-phenyl-2-azatricyclo[3.3.1.13,7]decan-5-yl)methanone.

Molecular Properties

Compound Name[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(2-benzyl-7-phenyl-2-azatricyclo[3.3.1.13,7]decan-5-yl)methanone
PubChem CID162525834
Molecular FormulaC30H39N3O
Molecular Weight457.66 g/mol
Exact Mass457.31
IUPAC Name[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(2-benzyl-7-phenyl-2-azatricyclo[3.3.1.13,7]decan-5-yl)methanone
SMILESCC1(C)CN(C(=O)C23CC4CC(c5ccccc5)(CC(C2)N4Cc2ccccc2)C3)CC[C@@H]1N
InChIInChI=1S/C30H39N3O/c1-28(2)21-32(14-13-26(28)31)27(34)30-17-24-15-29(20-30,23-11-7-4-8-12-23)16-25(18-30)33(24)19-22-9-5-3-6-10-22/h3-12,24-26H,13-21,31H2,1-2H3/t24?,25?,26-,29?,30?/m0/s1
InChIKeyAXAZXCNTIZAYBB-ZXHKKLKTSA-N
XLogP4.73
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.66
LogP ≤ 54.73
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]-[6-(2-methyliminoethylidene)-3-phenyl-1-adamantyl]methanone
CID 175635779
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[6-(2-methoxyethyl)-3-phenyl-1-adamantyl]methanone
CID 162525908
2-[5-[(4S)-4-amino-3,3-dimethylpiperidine-1-carbonyl]-7-phenyl-2-adamantylidene]acetonitrile
CID 162526129
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-phenylpropan-1-one
CID 115269770
[(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-methyl-3-phenyl-6-propyl-1-adamantyl)methanethione
CID 171762435
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(1'-benzylsulfanyl-3-phenylspiro[adamantane-6,2'-azetidine]-1-yl)methanethione
CID 175628226
(3-phenyl-6-prop-2-ynylidene-1-adamantyl)-[(4S)-3,3,4-trimethylpiperidin-1-yl]methanone
CID 175623619
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzyl-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl)methanethione
CID 166908949
(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]-(2-benzyl-7-phenyl-2-azatricyclo[3.3.1.13,7]decan-5-yl)methanone?
The IUPAC name of [(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) is [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(2-benzyl-7-phenyl-2-azatricyclo[3.3.1.13,7]decan-5-yl)methanone.
What is the SMILES notation for [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(2-benzyl-7-phenyl-2-azatricyclo[3.3.1.13,7]decan-5-yl)methanone?
The canonical SMILES for [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(2-benzyl-7-phenyl-2-azatricyclo[3.3.1.13,7]decan-5-yl)methanone is CC1(C)CN(C(=O)C23CC4CC(c5ccccc5)(CC(C2)N4Cc2ccccc2)C3)CC[C@@H]1N.
What is the InChIKey of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(2-benzyl-7-phenyl-2-azatricyclo[3.3.1.13,7]decan-5-yl)methanone?
The InChIKey is AXAZXCNTIZAYBB-ZXHKKLKTSA-N. The full InChI is InChI=1S/C30H39N3O/c1-28(2)21-32(14-13-26(28)31)27(34)30-17-24-15-29(20-30,23-11-7-4-8-12-23)16-25(18-30)33(24)19-22-9-5-3-6-10-22/h3-12,24-26H,13-21,31H2,1-2H3/t24?,25?,26-,29?,30?/m0/s1.
What are the key properties of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(2-benzyl-7-phenyl-2-azatricyclo[3.3.1.13,7]decan-5-yl)methanone?
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(2-benzyl-7-phenyl-2-azatricyclo[3.3.1.13,7]decan-5-yl)methanone has a molecular weight of 457.66 g/mol, XLogP of 4.73, 4 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]-(2-benzyl-7-phenyl-2-azatricyclo[3.3.1.13,7]decan-5-yl)methanone is sourced from PubChem (CID 162525834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).