5-[(3S,9aS)-8-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one

C25H25N7O4 — CID 73347553

IUPAC5-[(3S,9aS)-8-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc([C@H]3CN4CCN(C(=O)C5CCc6cc(-n7cnnn7)ncc65)C[C@H]4CO3)ccc21
InChIInChI=1S/C25H25N7O4/c33-24(20-4-1-15-8-23(26-9-21(15)20)32-14-27-28-29-32)31-6-5-30-11-22(35-13-18(30)10-31)16-2-3-19-17(7-16)12-36-25(19)34/h2-3,7-9,14,18,20,22H,1,4-6,10-13H2/t18-,20?,22+/m0/s1
InChIKeyLWJLEEIEJFIXSK-VRTQEHCBSA-N
MW487.52 g/mol
LogP1.04
Rot. Bonds3

About 5-[(3S,9aS)-8-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one

5-[(3S,9aS)-8-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one (PubChem CID 73347553) has the molecular formula C25H25N7O4 and a molecular weight of 487.52 g/mol. Its IUPAC name is 5-[(3S,9aS)-8-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(3S,9aS)-8-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one
PubChem CID73347553
Molecular FormulaC25H25N7O4
Molecular Weight487.52 g/mol
Exact Mass487.20
IUPAC Name5-[(3S,9aS)-8-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc([C@H]3CN4CCN(C(=O)C5CCc6cc(-n7cnnn7)ncc65)C[C@H]4CO3)ccc21
InChIInChI=1S/C25H25N7O4/c33-24(20-4-1-15-8-23(26-9-21(15)20)32-14-27-28-29-32)31-6-5-30-11-22(35-13-18(30)10-31)16-2-3-19-17(7-16)12-36-25(19)34/h2-3,7-9,14,18,20,22H,1,4-6,10-13H2/t18-,20?,22+/m0/s1
InChIKeyLWJLEEIEJFIXSK-VRTQEHCBSA-N
XLogP1.04
TPSA115.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-[(3S,9aS)-8-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,9aS)-8-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(3S,9aS)-8-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one (CID 73347553) is 5-[(3S,9aS)-8-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(3S,9aS)-8-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(3S,9aS)-8-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one is O=C1OCc2cc([C@H]3CN4CCN(C(=O)C5CCc6cc(-n7cnnn7)ncc65)C[C@H]4CO3)ccc21.
What is the InChIKey of 5-[(3S,9aS)-8-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one?
The InChIKey is LWJLEEIEJFIXSK-VRTQEHCBSA-N. The full InChI is InChI=1S/C25H25N7O4/c33-24(20-4-1-15-8-23(26-9-21(15)20)32-14-27-28-29-32)31-6-5-30-11-22(35-13-18(30)10-31)16-2-3-19-17(7-16)12-36-25(19)34/h2-3,7-9,14,18,20,22H,1,4-6,10-13H2/t18-,20?,22+/m0/s1.
What are the key properties of 5-[(3S,9aS)-8-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one?
5-[(3S,9aS)-8-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one has a molecular weight of 487.52 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,9aS)-8-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 73347553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).