(1R,7S)-3-(2-ethoxyethyl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

C19H24N4O4 — CID 70751602

IUPAC(1R,7S)-3-(2-ethoxyethyl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCCOCCN1C[C@]23C=C[C@H](O2)C(C(=O)N2CCc4[nH]ncc4C2)C3C1=O
InChIInChI=1S/C19H24N4O4/c1-2-26-8-7-23-11-19-5-3-14(27-19)15(16(19)18(23)25)17(24)22-6-4-13-12(10-22)9-20-21-13/h3,5,9,14-16H,2,4,6-8,10-11H2,1H3,(H,20,21)/t14-,15?,16?,19-/m0/s1
InChIKeyVDVMAYFNPLNMIQ-QAVIERHMSA-N
MW372.43 g/mol
LogP0.11
Rot. Bonds5

About (1R,7S)-3-(2-ethoxyethyl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

(1R,7S)-3-(2-ethoxyethyl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (PubChem CID 70751602) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is (1R,7S)-3-(2-ethoxyethyl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.

Molecular Properties

Compound Name(1R,7S)-3-(2-ethoxyethyl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
PubChem CID70751602
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name(1R,7S)-3-(2-ethoxyethyl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCCOCCN1C[C@]23C=C[C@H](O2)C(C(=O)N2CCc4[nH]ncc4C2)C3C1=O
InChIInChI=1S/C19H24N4O4/c1-2-26-8-7-23-11-19-5-3-14(27-19)15(16(19)18(23)25)17(24)22-6-4-13-12(10-22)9-20-21-13/h3,5,9,14-16H,2,4,6-8,10-11H2,1H3,(H,20,21)/t14-,15?,16?,19-/m0/s1
InChIKeyVDVMAYFNPLNMIQ-QAVIERHMSA-N
XLogP0.11
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,7S)-3-(2-ethoxyethyl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The IUPAC name of (1R,7S)-3-(2-ethoxyethyl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (CID 70751602) is (1R,7S)-3-(2-ethoxyethyl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.
What is the SMILES notation for (1R,7S)-3-(2-ethoxyethyl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The canonical SMILES for (1R,7S)-3-(2-ethoxyethyl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is CCOCCN1C[C@]23C=C[C@H](O2)C(C(=O)N2CCc4[nH]ncc4C2)C3C1=O.
What is the InChIKey of (1R,7S)-3-(2-ethoxyethyl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The InChIKey is VDVMAYFNPLNMIQ-QAVIERHMSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-2-26-8-7-23-11-19-5-3-14(27-19)15(16(19)18(23)25)17(24)22-6-4-13-12(10-22)9-20-21-13/h3,5,9,14-16H,2,4,6-8,10-11H2,1H3,(H,20,21)/t14-,15?,16?,19-/m0/s1.
What are the key properties of (1R,7S)-3-(2-ethoxyethyl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
(1R,7S)-3-(2-ethoxyethyl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one has a molecular weight of 372.43 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-3-(2-ethoxyethyl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is sourced from PubChem (CID 70751602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).