(3S,6R)-6-(dimethylamino)-1-(3,3-diphenylpropanoyl)azepane-3-carboxylic acid

C24H30N2O3 — CID 170502354

IUPAC(3S,6R)-6-(dimethylamino)-1-(3,3-diphenylpropanoyl)azepane-3-carboxylic acid
SMILESCN(C)[C@@H]1CC[C@H](C(=O)O)CN(C(=O)CC(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C24H30N2O3/c1-25(2)21-14-13-20(24(28)29)16-26(17-21)23(27)15-22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-22H,13-17H2,1-2H3,(H,28,29)/t20-,21+/m0/s1
InChIKeyOSTMZHCULJVHJY-LEWJYISDSA-N
MW394.51 g/mol
LogP3.46
Rot. Bonds6

About (3S,6R)-6-(dimethylamino)-1-(3,3-diphenylpropanoyl)azepane-3-carboxylic acid

(3S,6R)-6-(dimethylamino)-1-(3,3-diphenylpropanoyl)azepane-3-carboxylic acid (PubChem CID 170502354) has the molecular formula C24H30N2O3 and a molecular weight of 394.51 g/mol. Its IUPAC name is (3S,6R)-6-(dimethylamino)-1-(3,3-diphenylpropanoyl)azepane-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6R)-6-(dimethylamino)-1-(3,3-diphenylpropanoyl)azepane-3-carboxylic acid
PubChem CID170502354
Molecular FormulaC24H30N2O3
Molecular Weight394.51 g/mol
Exact Mass394.23
IUPAC Name(3S,6R)-6-(dimethylamino)-1-(3,3-diphenylpropanoyl)azepane-3-carboxylic acid
SMILESCN(C)[C@@H]1CC[C@H](C(=O)O)CN(C(=O)CC(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C24H30N2O3/c1-25(2)21-14-13-20(24(28)29)16-26(17-21)23(27)15-22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-22H,13-17H2,1-2H3,(H,28,29)/t20-,21+/m0/s1
InChIKeyOSTMZHCULJVHJY-LEWJYISDSA-N
XLogP3.46
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid
CID 170506955
acetic acid;(3S,6R)-1-(2-benzamidoacetyl)-6-(dimethylamino)azepane-3-carboxylic acid
CID 171709955
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3,3-diphenylpropan-1-one
CID 7322462
1-(3-phenylpentanoyl)piperidine-3-carboxylic acid
CID 119167620
(3R)-1-(3-amino-3-phenylpropanoyl)piperidine-3-carboxylic acid
CID 81120276
1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3,3-diphenylpropan-1-one
CID 110290192
(3R)-1-[(3S)-3-acetamido-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid
CID 124682101
1-[4-(methylamino)piperidin-1-yl]-3,3-diphenylpropan-1-one
CID 119563055
1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylethanone
CID 174895598
1-(4-aminopiperidin-1-yl)-3,3-diphenylpropan-1-one
CID 28804060
(3S,6R)-6-(dimethylamino)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]azepane-3-carboxylic acid
CID 170502508
(3S,6R)-1-(3-chloro-4-methylbenzoyl)-6-(dimethylamino)azepane-3-carboxylic acid
CID 170504472

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-(dimethylamino)-1-(3,3-diphenylpropanoyl)azepane-3-carboxylic acid?
The IUPAC name of (3S,6R)-6-(dimethylamino)-1-(3,3-diphenylpropanoyl)azepane-3-carboxylic acid (CID 170502354) is (3S,6R)-6-(dimethylamino)-1-(3,3-diphenylpropanoyl)azepane-3-carboxylic acid.
What is the SMILES notation for (3S,6R)-6-(dimethylamino)-1-(3,3-diphenylpropanoyl)azepane-3-carboxylic acid?
The canonical SMILES for (3S,6R)-6-(dimethylamino)-1-(3,3-diphenylpropanoyl)azepane-3-carboxylic acid is CN(C)[C@@H]1CC[C@H](C(=O)O)CN(C(=O)CC(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (3S,6R)-6-(dimethylamino)-1-(3,3-diphenylpropanoyl)azepane-3-carboxylic acid?
The InChIKey is OSTMZHCULJVHJY-LEWJYISDSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-25(2)21-14-13-20(24(28)29)16-26(17-21)23(27)15-22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-22H,13-17H2,1-2H3,(H,28,29)/t20-,21+/m0/s1.
What are the key properties of (3S,6R)-6-(dimethylamino)-1-(3,3-diphenylpropanoyl)azepane-3-carboxylic acid?
(3S,6R)-6-(dimethylamino)-1-(3,3-diphenylpropanoyl)azepane-3-carboxylic acid has a molecular weight of 394.51 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-(dimethylamino)-1-(3,3-diphenylpropanoyl)azepane-3-carboxylic acid is sourced from PubChem (CID 170502354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).