2-(methylamino)-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone;dihydrochloride

C18H34Cl2N6O2 — CID 155940134

IUPAC2-(methylamino)-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone;dihydrochloride
SMILESCNCC(=O)N1CCO[C@@H](CN2CCCN(C)CC2)[C@@H]1c1cnn(C)c1.Cl.Cl
InChIInChI=1S/C18H32N6O2.2ClH/c1-19-12-17(25)24-9-10-26-16(18(24)15-11-20-22(3)13-15)14-23-6-4-5-21(2)7-8-23;;/h11,13,16,18-19H,4-10,12,14H2,1-3H3;2*1H/t16-,18-;;/m0../s1
InChIKeyVLJOSIDLUYTJAR-RYNABIAMSA-N
MW437.42 g/mol
LogP0.39
Rot. Bonds5

About 2-(methylamino)-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone;dihydrochloride

2-(methylamino)-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone;dihydrochloride (PubChem CID 155940134) has the molecular formula C18H34Cl2N6O2 and a molecular weight of 437.42 g/mol. Its IUPAC name is 2-(methylamino)-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(methylamino)-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone;dihydrochloride
PubChem CID155940134
Molecular FormulaC18H34Cl2N6O2
Molecular Weight437.42 g/mol
Exact Mass436.21
IUPAC Name2-(methylamino)-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone;dihydrochloride
SMILESCNCC(=O)N1CCO[C@@H](CN2CCCN(C)CC2)[C@@H]1c1cnn(C)c1.Cl.Cl
InChIInChI=1S/C18H32N6O2.2ClH/c1-19-12-17(25)24-9-10-26-16(18(24)15-11-20-22(3)13-15)14-23-6-4-5-21(2)7-8-23;;/h11,13,16,18-19H,4-10,12,14H2,1-3H3;2*1H/t16-,18-;;/m0../s1
InChIKeyVLJOSIDLUYTJAR-RYNABIAMSA-N
XLogP0.39
TPSA65.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]propanamide
CID 155491885
2-cyclopentyl-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone
CID 155910260
2-methyl-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]propan-1-one
CID 155506372
(1-methylpiperidin-4-yl)-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone
CID 155506386
2-methyl-N-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]propanamide
CID 155505081
1,1-dimethyl-3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]urea
CID 155505891
1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one
CID 171150576
1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-3-methylsulfonylpropan-1-one
CID 155502215
4-amino-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]butan-1-one
CID 155507556
1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-phenylethanone
CID 155495620
2-(3,5-dimethylpyrazol-1-yl)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone
CID 155495820
(3-methyloxetan-3-yl)-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone
CID 155505259

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone;dihydrochloride?
The IUPAC name of 2-(methylamino)-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone;dihydrochloride (CID 155940134) is 2-(methylamino)-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-(methylamino)-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-(methylamino)-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone;dihydrochloride is CNCC(=O)N1CCO[C@@H](CN2CCCN(C)CC2)[C@@H]1c1cnn(C)c1.Cl.Cl.
What is the InChIKey of 2-(methylamino)-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone;dihydrochloride?
The InChIKey is VLJOSIDLUYTJAR-RYNABIAMSA-N. The full InChI is InChI=1S/C18H32N6O2.2ClH/c1-19-12-17(25)24-9-10-26-16(18(24)15-11-20-22(3)13-15)14-23-6-4-5-21(2)7-8-23;;/h11,13,16,18-19H,4-10,12,14H2,1-3H3;2*1H/t16-,18-;;/m0../s1.
What are the key properties of 2-(methylamino)-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone;dihydrochloride?
2-(methylamino)-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone;dihydrochloride has a molecular weight of 437.42 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone;dihydrochloride is sourced from PubChem (CID 155940134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).