1-[(5S,7R)-1-(2-methoxyethyl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carbonyl]-N-methylazetidine-3-carboxamide

C17H26N4O4 — CID 146110802

IUPAC1-[(5S,7R)-1-(2-methoxyethyl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carbonyl]-N-methylazetidine-3-carboxamide
SMILESCNC(=O)C1CN(C(=O)c2nn(CCOC)c3c2C[C@H](C)O[C@@H]3C)C1
InChIInChI=1S/C17H26N4O4/c1-10-7-13-14(17(23)20-8-12(9-20)16(22)18-3)19-21(5-6-24-4)15(13)11(2)25-10/h10-12H,5-9H2,1-4H3,(H,18,22)/t10-,11+/m0/s1
InChIKeyVBEGVBKYSYRZCS-WDEREUQCSA-N
MW350.42 g/mol
LogP0.37
Rot. Bonds5

About 1-[(5S,7R)-1-(2-methoxyethyl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carbonyl]-N-methylazetidine-3-carboxamide

1-[(5S,7R)-1-(2-methoxyethyl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carbonyl]-N-methylazetidine-3-carboxamide (PubChem CID 146110802) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[(5S,7R)-1-(2-methoxyethyl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carbonyl]-N-methylazetidine-3-carboxamide.

Molecular Properties

Compound Name1-[(5S,7R)-1-(2-methoxyethyl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carbonyl]-N-methylazetidine-3-carboxamide
PubChem CID146110802
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Name1-[(5S,7R)-1-(2-methoxyethyl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carbonyl]-N-methylazetidine-3-carboxamide
SMILESCNC(=O)C1CN(C(=O)c2nn(CCOC)c3c2C[C@H](C)O[C@@H]3C)C1
InChIInChI=1S/C17H26N4O4/c1-10-7-13-14(17(23)20-8-12(9-20)16(22)18-3)19-21(5-6-24-4)15(13)11(2)25-10/h10-12H,5-9H2,1-4H3,(H,18,22)/t10-,11+/m0/s1
InChIKeyVBEGVBKYSYRZCS-WDEREUQCSA-N
XLogP0.37
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S,7R)-1-(2-methoxyethyl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carbonyl]-N-methylazetidine-3-carboxamide?
The IUPAC name of 1-[(5S,7R)-1-(2-methoxyethyl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carbonyl]-N-methylazetidine-3-carboxamide (CID 146110802) is 1-[(5S,7R)-1-(2-methoxyethyl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carbonyl]-N-methylazetidine-3-carboxamide.
What is the SMILES notation for 1-[(5S,7R)-1-(2-methoxyethyl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carbonyl]-N-methylazetidine-3-carboxamide?
The canonical SMILES for 1-[(5S,7R)-1-(2-methoxyethyl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carbonyl]-N-methylazetidine-3-carboxamide is CNC(=O)C1CN(C(=O)c2nn(CCOC)c3c2C[C@H](C)O[C@@H]3C)C1.
What is the InChIKey of 1-[(5S,7R)-1-(2-methoxyethyl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carbonyl]-N-methylazetidine-3-carboxamide?
The InChIKey is VBEGVBKYSYRZCS-WDEREUQCSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-10-7-13-14(17(23)20-8-12(9-20)16(22)18-3)19-21(5-6-24-4)15(13)11(2)25-10/h10-12H,5-9H2,1-4H3,(H,18,22)/t10-,11+/m0/s1.
What are the key properties of 1-[(5S,7R)-1-(2-methoxyethyl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carbonyl]-N-methylazetidine-3-carboxamide?
1-[(5S,7R)-1-(2-methoxyethyl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carbonyl]-N-methylazetidine-3-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,7R)-1-(2-methoxyethyl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carbonyl]-N-methylazetidine-3-carboxamide is sourced from PubChem (CID 146110802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).