[6-(dimethylamino)-3-pyridinyl]-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methanone

C21H30N6O — CID 129343902

IUPAC[6-(dimethylamino)-3-pyridinyl]-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methanone
SMILESCN(C)c1ccc(N[C@@H]2CCCN(C(=O)c3ccc(N(C)C)nc3)CC2)cn1
InChIInChI=1S/C21H30N6O/c1-25(2)19-9-7-16(14-22-19)21(28)27-12-5-6-17(11-13-27)24-18-8-10-20(23-15-18)26(3)4/h7-10,14-15,17,24H,5-6,11-13H2,1-4H3/t17-/m1/s1
InChIKeyXXBLDNQQHPEBNO-QGZVFWFLSA-N
MW382.51 g/mol
LogP2.72
Rot. Bonds5

About [6-(dimethylamino)-3-pyridinyl]-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methanone

[6-(dimethylamino)-3-pyridinyl]-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methanone (PubChem CID 129343902) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is [6-(dimethylamino)-3-pyridinyl]-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methanone.

Molecular Properties

Compound Name[6-(dimethylamino)-3-pyridinyl]-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methanone
PubChem CID129343902
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name[6-(dimethylamino)-3-pyridinyl]-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methanone
SMILESCN(C)c1ccc(N[C@@H]2CCCN(C(=O)c3ccc(N(C)C)nc3)CC2)cn1
InChIInChI=1S/C21H30N6O/c1-25(2)19-9-7-16(14-22-19)21(28)27-12-5-6-17(11-13-27)24-18-8-10-20(23-15-18)26(3)4/h7-10,14-15,17,24H,5-6,11-13H2,1-4H3/t17-/m1/s1
InChIKeyXXBLDNQQHPEBNO-QGZVFWFLSA-N
XLogP2.72
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-(dimethylamino)-3-pyridinyl]-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methanone with MolForge

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Related Compounds

(4R)-N-cyclopropyl-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide
CID 129341635
[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 129339460
[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 129339517
[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(3-methyl-1,2-thiazol-4-yl)methanone
CID 129335831
(4S)-N-(cyclopropylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide
CID 129330609
5-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 129339812
[4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone
CID 129003896
[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]-4-methylsulfonylbutan-1-one
CID 129334031
1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(4-fluorophenoxy)ethanone
CID 124855086
[6-(dimethylamino)-3-pyridinyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78859312
1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone
CID 129336174

Frequently Asked Questions

What is the IUPAC name of [6-(dimethylamino)-3-pyridinyl]-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methanone?
The IUPAC name of [6-(dimethylamino)-3-pyridinyl]-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methanone (CID 129343902) is [6-(dimethylamino)-3-pyridinyl]-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methanone.
What is the SMILES notation for [6-(dimethylamino)-3-pyridinyl]-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methanone?
The canonical SMILES for [6-(dimethylamino)-3-pyridinyl]-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methanone is CN(C)c1ccc(N[C@@H]2CCCN(C(=O)c3ccc(N(C)C)nc3)CC2)cn1.
What is the InChIKey of [6-(dimethylamino)-3-pyridinyl]-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methanone?
The InChIKey is XXBLDNQQHPEBNO-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H30N6O/c1-25(2)19-9-7-16(14-22-19)21(28)27-12-5-6-17(11-13-27)24-18-8-10-20(23-15-18)26(3)4/h7-10,14-15,17,24H,5-6,11-13H2,1-4H3/t17-/m1/s1.
What are the key properties of [6-(dimethylamino)-3-pyridinyl]-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methanone?
[6-(dimethylamino)-3-pyridinyl]-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methanone has a molecular weight of 382.51 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-3-pyridinyl]-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methanone is sourced from PubChem (CID 129343902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).