(1R,7S)-3-pentan-3-yl-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

C20H26N4O3 — CID 70724984

IUPAC(1R,7S)-3-pentan-3-yl-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
SMILESCCC(CC)N1C[C@]23C=C[C@H](O2)C(C(=O)N2CCc4[nH]ncc4C2)C3C1=O
InChIInChI=1S/C20H26N4O3/c1-3-13(4-2)24-11-20-7-5-15(27-20)16(17(20)19(24)26)18(25)23-8-6-14-12(10-23)9-21-22-14/h5,7,9,13,15-17H,3-4,6,8,10-11H2,1-2H3,(H,21,22)/t15-,16?,17?,20-/m0/s1
InChIKeyMZPQDGFYBXMERU-QVUWHDNHSA-N
MW370.45 g/mol
LogP1.26
Rot. Bonds4

About (1R,7S)-3-pentan-3-yl-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-pentan-3-yl-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 70724984) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is (1R,7S)-3-pentan-3-yl-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-pentan-3-yl-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 CID70724984
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name(1R,7S)-3-pentan-3-yl-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
SMILESCCC(CC)N1C[C@]23C=C[C@H](O2)C(C(=O)N2CCc4[nH]ncc4C2)C3C1=O
InChIInChI=1S/C20H26N4O3/c1-3-13(4-2)24-11-20-7-5-15(27-20)16(17(20)19(24)26)18(25)23-8-6-14-12(10-23)9-21-22-14/h5,7,9,13,15-17H,3-4,6,8,10-11H2,1-2H3,(H,21,22)/t15-,16?,17?,20-/m0/s1
InChIKeyMZPQDGFYBXMERU-QVUWHDNHSA-N
XLogP1.26
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,7S)-3-pentan-3-yl-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-pentan-3-yl-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 70724984) is (1R,7S)-3-pentan-3-yl-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-pentan-3-yl-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-pentan-3-yl-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 CCC(CC)N1C[C@]23C=C[C@H](O2)C(C(=O)N2CCc4[nH]ncc4C2)C3C1=O.
What is the InChIKey of (1R,7S)-3-pentan-3-yl-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 MZPQDGFYBXMERU-QVUWHDNHSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-3-13(4-2)24-11-20-7-5-15(27-20)16(17(20)19(24)26)18(25)23-8-6-14-12(10-23)9-21-22-14/h5,7,9,13,15-17H,3-4,6,8,10-11H2,1-2H3,(H,21,22)/t15-,16?,17?,20-/m0/s1.
What are the key properties of (1R,7S)-3-pentan-3-yl-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-pentan-3-yl-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 370.45 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-3-pentan-3-yl-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 70724984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).