(5S)-5-[2-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione

C18H26N6O3 — CID 129343667

IUPAC(5S)-5-[2-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
SMILESCN(C)c1ccc(N[C@H]2CCCN(C(=O)C[C@@H]3NC(=O)NC3=O)CC2)cn1
InChIInChI=1S/C18H26N6O3/c1-23(2)15-6-5-13(11-19-15)20-12-4-3-8-24(9-7-12)16(25)10-14-17(26)22-18(27)21-14/h5-6,11-12,14,20H,3-4,7-10H2,1-2H3,(H2,21,22,26,27)/t12-,14-/m0/s1
InChIKeyXEYGTTKCDBHGFX-JSGCOSHPSA-N
MW374.45 g/mol
LogP0.54
Rot. Bonds5

About (5S)-5-[2-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione

(5S)-5-[2-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione (PubChem CID 129343667) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is (5S)-5-[2-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[2-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
PubChem CID129343667
Molecular FormulaC18H26N6O3
Molecular Weight374.45 g/mol
Exact Mass374.21
IUPAC Name(5S)-5-[2-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
SMILESCN(C)c1ccc(N[C@H]2CCCN(C(=O)C[C@@H]3NC(=O)NC3=O)CC2)cn1
InChIInChI=1S/C18H26N6O3/c1-23(2)15-6-5-13(11-19-15)20-12-4-3-8-24(9-7-12)16(25)10-14-17(26)22-18(27)21-14/h5-6,11-12,14,20H,3-4,7-10H2,1-2H3,(H2,21,22,26,27)/t12-,14-/m0/s1
InChIKeyXEYGTTKCDBHGFX-JSGCOSHPSA-N
XLogP0.54
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze (5S)-5-[2-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

1-[2-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-oxoethyl]pyridin-2-one
CID 129343155
1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(4-fluorophenoxy)ethanone
CID 124855086
[6-(dimethylamino)-3-pyridinyl]-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methanone
CID 129343902
(4R)-N-cyclopropyl-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide
CID 129341635
1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-4-methylsulfonylbutan-1-one
CID 129334031
1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone
CID 129336174
(4S)-N-(cyclopropylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide
CID 129330609
[4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone
CID 129007738
1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 129344512
[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(3-methyl-1,2-thiazol-4-yl)methanone
CID 129335831
[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone
CID 129333457
[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 129339460

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[2-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione (CID 129343667) is (5S)-5-[2-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[2-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[2-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione is CN(C)c1ccc(N[C@H]2CCCN(C(=O)C[C@@H]3NC(=O)NC3=O)CC2)cn1.
What is the InChIKey of (5S)-5-[2-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione?
The InChIKey is XEYGTTKCDBHGFX-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H26N6O3/c1-23(2)15-6-5-13(11-19-15)20-12-4-3-8-24(9-7-12)16(25)10-14-17(26)22-18(27)21-14/h5-6,11-12,14,20H,3-4,7-10H2,1-2H3,(H2,21,22,26,27)/t12-,14-/m0/s1.
What are the key properties of (5S)-5-[2-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione?
(5S)-5-[2-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione has a molecular weight of 374.45 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 129343667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).