(2R,3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylmorpholine-3-carboxamide;dihydrochloride

C18H30Cl2N4O2 — CID 120938955

IUPAC(2R,3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylmorpholine-3-carboxamide;dihydrochloride
SMILESC[C@H]1OCCN[C@@H]1C(=O)NCc1ccc(N2CCCCCC2)nc1.Cl.Cl
InChIInChI=1S/C18H28N4O2.2ClH/c1-14-17(19-8-11-24-14)18(23)21-13-15-6-7-16(20-12-15)22-9-4-2-3-5-10-22;;/h6-7,12,14,17,19H,2-5,8-11,13H2,1H3,(H,21,23);2*1H/t14-,17+;;/m1../s1
InChIKeyRPHHQKZWTMSOBV-YSEASCLGSA-N
MW405.37 g/mol
LogP2.30
Rot. Bonds4

About (2R,3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylmorpholine-3-carboxamide;dihydrochloride

(2R,3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylmorpholine-3-carboxamide;dihydrochloride (PubChem CID 120938955) has the molecular formula C18H30Cl2N4O2 and a molecular weight of 405.37 g/mol. Its IUPAC name is (2R,3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylmorpholine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2R,3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylmorpholine-3-carboxamide;dihydrochloride
PubChem CID120938955
Molecular FormulaC18H30Cl2N4O2
Molecular Weight405.37 g/mol
Exact Mass404.17
IUPAC Name(2R,3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylmorpholine-3-carboxamide;dihydrochloride
SMILESC[C@H]1OCCN[C@@H]1C(=O)NCc1ccc(N2CCCCCC2)nc1.Cl.Cl
InChIInChI=1S/C18H28N4O2.2ClH/c1-14-17(19-8-11-24-14)18(23)21-13-15-6-7-16(20-12-15)22-9-4-2-3-5-10-22;;/h6-7,12,14,17,19H,2-5,8-11,13H2,1H3,(H,21,23);2*1H/t14-,17+;;/m1../s1
InChIKeyRPHHQKZWTMSOBV-YSEASCLGSA-N
XLogP2.30
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylmorpholine-3-carboxamide;dihydrochloride with MolForge

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Related Compounds

(2R,3S)-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylmorpholine-3-carboxamide;dihydrochloride
CID 120938951
N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]oxane-4-carboxamide
CID 38528657
(2R,3S)-2-methyl-N-(6-morpholin-4-yl-3-pyridinyl)morpholine-3-carboxamide
CID 120938472
N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrrolidine-3-carboxamide
CID 119399620
2-oxo-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]imidazolidine-4-carboxamide
CID 71877710
(2R,3S)-2-methyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]morpholine-3-carboxamide;hydrochloride
CID 120924763
(2S,4S)-2-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 120633132
(2S,4S)-2-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 120632053
(2R)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidine-2-carboxamide
CID 119846204
N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119846267
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,2-dimethylpropanamide
CID 71842545
(2R,3S)-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylmorpholine-3-carboxamide
CID 120938886

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylmorpholine-3-carboxamide;dihydrochloride?
The IUPAC name of (2R,3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylmorpholine-3-carboxamide;dihydrochloride (CID 120938955) is (2R,3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylmorpholine-3-carboxamide;dihydrochloride.
What is the SMILES notation for (2R,3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylmorpholine-3-carboxamide;dihydrochloride?
The canonical SMILES for (2R,3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylmorpholine-3-carboxamide;dihydrochloride is C[C@H]1OCCN[C@@H]1C(=O)NCc1ccc(N2CCCCCC2)nc1.Cl.Cl.
What is the InChIKey of (2R,3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylmorpholine-3-carboxamide;dihydrochloride?
The InChIKey is RPHHQKZWTMSOBV-YSEASCLGSA-N. The full InChI is InChI=1S/C18H28N4O2.2ClH/c1-14-17(19-8-11-24-14)18(23)21-13-15-6-7-16(20-12-15)22-9-4-2-3-5-10-22;;/h6-7,12,14,17,19H,2-5,8-11,13H2,1H3,(H,21,23);2*1H/t14-,17+;;/m1../s1.
What are the key properties of (2R,3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylmorpholine-3-carboxamide;dihydrochloride?
(2R,3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylmorpholine-3-carboxamide;dihydrochloride has a molecular weight of 405.37 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylmorpholine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 120938955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).