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

C19H33N5O2 — CID 155506372

IUPAC2-methyl-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]propan-1-one
SMILESCC(C)C(=O)N1CCO[C@@H](CN2CCCN(C)CC2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C19H33N5O2/c1-15(2)19(25)24-10-11-26-17(18(24)16-12-20-22(4)13-16)14-23-7-5-6-21(3)8-9-23/h12-13,15,17-18H,5-11,14H2,1-4H3/t17-,18-/m0/s1
InChIKeyGCEZCGAGYJRKPK-ROUUACIJSA-N
MW363.51 g/mol
LogP0.98
Rot. Bonds4

About 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

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 (PubChem CID 155506372) has the molecular formula C19H33N5O2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-methyl-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]propan-1-one
PubChem CID155506372
Molecular FormulaC19H33N5O2
Molecular Weight363.51 g/mol
Exact Mass363.26
IUPAC Name2-methyl-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]propan-1-one
SMILESCC(C)C(=O)N1CCO[C@@H](CN2CCCN(C)CC2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C19H33N5O2/c1-15(2)19(25)24-10-11-26-17(18(24)16-12-20-22(4)13-16)14-23-7-5-6-21(3)8-9-23/h12-13,15,17-18H,5-11,14H2,1-4H3/t17-,18-/m0/s1
InChIKeyGCEZCGAGYJRKPK-ROUUACIJSA-N
XLogP0.98
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(=O)N1CCO[C@@H](CN2CCCN(C)CC2)[C@@H]1c1cnn(C)c1.
What is the InChIKey of 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?
The InChIKey is GCEZCGAGYJRKPK-ROUUACIJSA-N. The full InChI is InChI=1S/C19H33N5O2/c1-15(2)19(25)24-10-11-26-17(18(24)16-12-20-22(4)13-16)14-23-7-5-6-21(3)8-9-23/h12-13,15,17-18H,5-11,14H2,1-4H3/t17-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 363.51 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155506372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).