4-[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one

C17H26N4O4 — CID 146115446

IUPAC4-[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one
SMILESCOCCN1CCCN(C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)CC1=O
InChIInChI=1S/C17H26N4O4/c1-11-9-13-15(12(2)25-11)18-19-16(13)17(23)21-6-4-5-20(7-8-24-3)14(22)10-21/h11-12H,4-10H2,1-3H3,(H,18,19)/t11-,12+/m0/s1
InChIKeyARJXNDGBNLESQF-NWDGAFQWSA-N
MW350.42 g/mol
LogP0.75
Rot. Bonds4

About 4-[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one

4-[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one (PubChem CID 146115446) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one
PubChem CID146115446
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Name4-[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one
SMILESCOCCN1CCCN(C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)CC1=O
InChIInChI=1S/C17H26N4O4/c1-11-9-13-15(12(2)25-11)18-19-16(13)17(23)21-6-4-5-20(7-8-24-3)14(22)10-21/h11-12H,4-10H2,1-3H3,(H,18,19)/t11-,12+/m0/s1
InChIKeyARJXNDGBNLESQF-NWDGAFQWSA-N
XLogP0.75
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one with MolForge

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Related Compounds

[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(2-methoxyethyl)-2,2-dimethylpiperazin-1-yl]methanone
CID 146111341
(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146115488
[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(methoxymethyl)-4-methylpiperidin-1-yl]methanone
CID 146103051
7-azaspiro[3.5]nonan-7-yl-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146103176
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 146115592
[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methanone
CID 146111327
(4-cyclopentylpiperidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146102963
[4-(azetidin-1-yl)-4-methylpiperidin-1-yl]-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146101794
[3-(cyclopropylmethyl)azetidin-1-yl]-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146111377
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(trifluoromethoxy)azetidin-1-yl]methanone
CID 146111465
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(8-fluoro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 154802091
(3-cycloheptylazetidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 167952286

Frequently Asked Questions

What is the IUPAC name of 4-[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one?
The IUPAC name of 4-[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one (CID 146115446) is 4-[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one is COCCN1CCCN(C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)CC1=O.
What is the InChIKey of 4-[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one?
The InChIKey is ARJXNDGBNLESQF-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-11-9-13-15(12(2)25-11)18-19-16(13)17(23)21-6-4-5-20(7-8-24-3)14(22)10-21/h11-12H,4-10H2,1-3H3,(H,18,19)/t11-,12+/m0/s1.
What are the key properties of 4-[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one?
4-[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one has a molecular weight of 350.42 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 146115446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).