(2R)-1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

C18H27N7O — CID 129337849

IUPAC(2R)-1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESC[C@H](C(=O)N1CCC[C@@H](Nc2ccc(N(C)C)nc2)CC1)n1cncn1
InChIInChI=1S/C18H27N7O/c1-14(25-13-19-12-21-25)18(26)24-9-4-5-15(8-10-24)22-16-6-7-17(20-11-16)23(2)3/h6-7,11-15,22H,4-5,8-10H2,1-3H3/t14-,15-/m1/s1
InChIKeyMHAWPUXWYZLJQK-HUUCEWRRSA-N
MW357.46 g/mol
LogP1.79
Rot. Bonds5

About (2R)-1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

(2R)-1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 129337849) has the molecular formula C18H27N7O and a molecular weight of 357.46 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID129337849
Molecular FormulaC18H27N7O
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC Name(2R)-1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESC[C@H](C(=O)N1CCC[C@@H](Nc2ccc(N(C)C)nc2)CC1)n1cncn1
InChIInChI=1S/C18H27N7O/c1-14(25-13-19-12-21-25)18(26)24-9-4-5-15(8-10-24)22-16-6-7-17(20-11-16)23(2)3/h6-7,11-15,22H,4-5,8-10H2,1-3H3/t14-,15-/m1/s1
InChIKeyMHAWPUXWYZLJQK-HUUCEWRRSA-N
XLogP1.79
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

[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
[4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone
CID 129007738
[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 129339460
(4S)-N-(cyclopropylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide
CID 129330609
1-[2-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-oxoethyl]pyridin-2-one
CID 129343155
2-N,2-N-dimethyl-5-N-(1-propan-2-ylpiperidin-4-yl)pyridine-2,5-diamine
CID 43690467
[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(3-methyl-1,2-thiazol-4-yl)methanone
CID 129335831
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
5-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 129339812
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 (2R)-1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of (2R)-1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (CID 129337849) is (2R)-1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for (2R)-1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for (2R)-1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is C[C@H](C(=O)N1CCC[C@@H](Nc2ccc(N(C)C)nc2)CC1)n1cncn1.
What is the InChIKey of (2R)-1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is MHAWPUXWYZLJQK-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H27N7O/c1-14(25-13-19-12-21-25)18(26)24-9-4-5-15(8-10-24)22-16-6-7-17(20-11-16)23(2)3/h6-7,11-15,22H,4-5,8-10H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of (2R)-1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
(2R)-1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 357.46 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 129337849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).