(4-aminoazepan-1-yl)-(3-methyl-5-phenyl-1-adamantyl)methanone

C24H34N2O — CID 142519878

IUPAC(4-aminoazepan-1-yl)-(3-methyl-5-phenyl-1-adamantyl)methanone
SMILESCC12CC3CC(C(=O)N4CCCC(N)CC4)(C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C24H34N2O/c1-22-12-18-13-23(15-22,19-6-3-2-4-7-19)17-24(14-18,16-22)21(27)26-10-5-8-20(25)9-11-26/h2-4,6-7,18,20H,5,8-17,25H2,1H3
InChIKeyOYMPSBWNDYTUSV-UHFFFAOYSA-N
MW366.55 g/mol
LogP4.25
Rot. Bonds2

About (4-aminoazepan-1-yl)-(3-methyl-5-phenyl-1-adamantyl)methanone

(4-aminoazepan-1-yl)-(3-methyl-5-phenyl-1-adamantyl)methanone (PubChem CID 142519878) has the molecular formula C24H34N2O and a molecular weight of 366.55 g/mol. Its IUPAC name is (4-aminoazepan-1-yl)-(3-methyl-5-phenyl-1-adamantyl)methanone.

Molecular Properties

Compound Name(4-aminoazepan-1-yl)-(3-methyl-5-phenyl-1-adamantyl)methanone
PubChem CID142519878
Molecular FormulaC24H34N2O
Molecular Weight366.55 g/mol
Exact Mass366.27
IUPAC Name(4-aminoazepan-1-yl)-(3-methyl-5-phenyl-1-adamantyl)methanone
SMILESCC12CC3CC(C(=O)N4CCCC(N)CC4)(C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C24H34N2O/c1-22-12-18-13-23(15-22,19-6-3-2-4-7-19)17-24(14-18,16-22)21(27)26-10-5-8-20(25)9-11-26/h2-4,6-7,18,20H,5,8-17,25H2,1H3
InChIKeyOYMPSBWNDYTUSV-UHFFFAOYSA-N
XLogP4.25
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-phenyl-5-(pyrrolidine-1-carbonyl)adamantane-1-carboxylic acid
CID 130247690
(3R,5R)-3-methyl-5-phenyladamantane-1-carboxamide
CID 137435862
(3R,5R)-3-methyl-5-phenyladamantane-1-carboxylic acid
CID 137435972
N-(4-aminocyclohexyl)-3-methyl-5-phenyladamantane-1-carboxamide
CID 152871733
(8-amino-5-azatricyclo[4.3.0.01,4]nonan-5-yl)-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]methanone
CID 137436242
2-cyclohexyl-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone
CID 158432369
tert-butyl N-[(4S)-3,3-dimethyl-1-[(3R,5R)-3-methyl-5-phenyladamantane-1-carbonyl]piperidin-4-yl]carbamate
CID 162525611
[(3R)-3-aminopiperidin-1-yl]-[(3S,5R)-5-methyl-3-phenyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methanone
CID 142519838
1,4-diazepan-1-yl-(3-phenyl-1-adamantyl)methanone
CID 130269344
azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510423
(4-methylpiperidin-1-yl)-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510430
1-[[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]methyl]piperidin-4-amine
CID 137436018

Frequently Asked Questions

What is the IUPAC name of (4-aminoazepan-1-yl)-(3-methyl-5-phenyl-1-adamantyl)methanone?
The IUPAC name of (4-aminoazepan-1-yl)-(3-methyl-5-phenyl-1-adamantyl)methanone (CID 142519878) is (4-aminoazepan-1-yl)-(3-methyl-5-phenyl-1-adamantyl)methanone.
What is the SMILES notation for (4-aminoazepan-1-yl)-(3-methyl-5-phenyl-1-adamantyl)methanone?
The canonical SMILES for (4-aminoazepan-1-yl)-(3-methyl-5-phenyl-1-adamantyl)methanone is CC12CC3CC(C(=O)N4CCCC(N)CC4)(C1)CC(c1ccccc1)(C3)C2.
What is the InChIKey of (4-aminoazepan-1-yl)-(3-methyl-5-phenyl-1-adamantyl)methanone?
The InChIKey is OYMPSBWNDYTUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O/c1-22-12-18-13-23(15-22,19-6-3-2-4-7-19)17-24(14-18,16-22)21(27)26-10-5-8-20(25)9-11-26/h2-4,6-7,18,20H,5,8-17,25H2,1H3.
What are the key properties of (4-aminoazepan-1-yl)-(3-methyl-5-phenyl-1-adamantyl)methanone?
(4-aminoazepan-1-yl)-(3-methyl-5-phenyl-1-adamantyl)methanone has a molecular weight of 366.55 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminoazepan-1-yl)-(3-methyl-5-phenyl-1-adamantyl)methanone is sourced from PubChem (CID 142519878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).