(2R,6R)-4-ethyl-2,6-bis(3-methyl-2-pyridinyl)azepane

C20H27N3 — CID 169204088

IUPAC(2R,6R)-4-ethyl-2,6-bis(3-methyl-2-pyridinyl)azepane
SMILESCCC1C[C@@H](c2ncccc2C)CN[C@@H](c2ncccc2C)C1
InChIInChI=1S/C20H27N3/c1-4-16-11-17(19-14(2)7-5-9-21-19)13-23-18(12-16)20-15(3)8-6-10-22-20/h5-10,16-18,23H,4,11-13H2,1-3H3/t16?,17-,18-/m1/s1
InChIKeyLBIIBKTWPNMOPN-UKKPGEIXSA-N
MW309.46 g/mol
LogP4.33
Rot. Bonds3

About (2R,6R)-4-ethyl-2,6-bis(3-methyl-2-pyridinyl)azepane

(2R,6R)-4-ethyl-2,6-bis(3-methyl-2-pyridinyl)azepane (PubChem CID 169204088) has the molecular formula C20H27N3 and a molecular weight of 309.46 g/mol. Its IUPAC name is (2R,6R)-4-ethyl-2,6-bis(3-methyl-2-pyridinyl)azepane.

Molecular Properties

Compound Name(2R,6R)-4-ethyl-2,6-bis(3-methyl-2-pyridinyl)azepane
PubChem CID169204088
Molecular FormulaC20H27N3
Molecular Weight309.46 g/mol
Exact Mass309.22
IUPAC Name(2R,6R)-4-ethyl-2,6-bis(3-methyl-2-pyridinyl)azepane
SMILESCCC1C[C@@H](c2ncccc2C)CN[C@@H](c2ncccc2C)C1
InChIInChI=1S/C20H27N3/c1-4-16-11-17(19-14(2)7-5-9-21-19)13-23-18(12-16)20-15(3)8-6-10-22-20/h5-10,16-18,23H,4,11-13H2,1-3H3/t16?,17-,18-/m1/s1
InChIKeyLBIIBKTWPNMOPN-UKKPGEIXSA-N
XLogP4.33
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-ethylcyclopropyl)-3-methylpyridine
CID 166907967
2-(3-methyl-2-pyridinyl)azepane
CID 81148387
N-[2-[4-(3-methyl-2-pyridinyl)cyclohexyl]ethyl]cyclohexanamine
CID 155680928
8-ethyl-5,6,7,8-tetrahydro-1,7-naphthyridine
CID 167009222
N-[(4-ethylcyclohexyl)-(3-methyl-2-pyridinyl)methyl]ethanamine
CID 64776463
3-methyl-2-[(2S)-6-[1-(3-pyridin-2-ylpropyl)imidazol-2-yl]piperidin-2-yl]pyridine
CID 154620137
cis-(1S,3R)-N-methyl-3-(3-methyl-2-pyridinyl)-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]cyclohexan-1-amine
CID 125140766
3-ethyl-6-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 115554343
2-(cyclopropylmethyl)-3-methylpyridine
CID 130382074
2-cyclopropyl-3-methyl-4-[3-(3-methyl-2-pyridinyl)butyl]pyridine
CID 167203934
5-ethyl-2-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperazine
CID 64940428
3-[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]propan-1-ol
CID 170281779

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-4-ethyl-2,6-bis(3-methyl-2-pyridinyl)azepane?
The IUPAC name of (2R,6R)-4-ethyl-2,6-bis(3-methyl-2-pyridinyl)azepane (CID 169204088) is (2R,6R)-4-ethyl-2,6-bis(3-methyl-2-pyridinyl)azepane.
What is the SMILES notation for (2R,6R)-4-ethyl-2,6-bis(3-methyl-2-pyridinyl)azepane?
The canonical SMILES for (2R,6R)-4-ethyl-2,6-bis(3-methyl-2-pyridinyl)azepane is CCC1C[C@@H](c2ncccc2C)CN[C@@H](c2ncccc2C)C1.
What is the InChIKey of (2R,6R)-4-ethyl-2,6-bis(3-methyl-2-pyridinyl)azepane?
The InChIKey is LBIIBKTWPNMOPN-UKKPGEIXSA-N. The full InChI is InChI=1S/C20H27N3/c1-4-16-11-17(19-14(2)7-5-9-21-19)13-23-18(12-16)20-15(3)8-6-10-22-20/h5-10,16-18,23H,4,11-13H2,1-3H3/t16?,17-,18-/m1/s1.
What are the key properties of (2R,6R)-4-ethyl-2,6-bis(3-methyl-2-pyridinyl)azepane?
(2R,6R)-4-ethyl-2,6-bis(3-methyl-2-pyridinyl)azepane has a molecular weight of 309.46 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-4-ethyl-2,6-bis(3-methyl-2-pyridinyl)azepane is sourced from PubChem (CID 169204088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).