5-[(7S,9aS)-2-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-4-methyl-3H-2-benzofuran-1-one

C24H26N8O3 — CID 134134165

IUPAC5-[(7S,9aS)-2-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@@H]3CN2)ccc2c1COC2=O
InChIInChI=1S/C24H26N8O3/c1-15-18(3-4-19-20(15)13-35-24(19)34)21-12-30-6-7-31(11-17(30)10-25-21)23(33)8-16-2-5-22(26-9-16)32-14-27-28-29-32/h2-5,9,14,17,21,25H,6-8,10-13H2,1H3/t17-,21+/m0/s1
InChIKeySDODBDMSHPFEKL-LAUBAEHRSA-N
MW474.53 g/mol
LogP0.44
Rot. Bonds4

About 5-[(7S,9aS)-2-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-4-methyl-3H-2-benzofuran-1-one

5-[(7S,9aS)-2-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 134134165) has the molecular formula C24H26N8O3 and a molecular weight of 474.53 g/mol. Its IUPAC name is 5-[(7S,9aS)-2-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(7S,9aS)-2-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID134134165
Molecular FormulaC24H26N8O3
Molecular Weight474.53 g/mol
Exact Mass474.21
IUPAC Name5-[(7S,9aS)-2-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@@H]3CN2)ccc2c1COC2=O
InChIInChI=1S/C24H26N8O3/c1-15-18(3-4-19-20(15)13-35-24(19)34)21-12-30-6-7-31(11-17(30)10-25-21)23(33)8-16-2-5-22(26-9-16)32-14-27-28-29-32/h2-5,9,14,17,21,25H,6-8,10-13H2,1H3/t17-,21+/m0/s1
InChIKeySDODBDMSHPFEKL-LAUBAEHRSA-N
XLogP0.44
TPSA118.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[(7S,9aS)-2-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-4-methyl-3H-2-benzofuran-1-one with MolForge

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Launch Full Analysis

Related Compounds

US10501449, Example 83-I
CID 137351107
4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 57331668
5-[2-[4-[2-[5-(tetrazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 57331747
4-methyl-5-[2-[4-[2-[5-(tetrazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087439
4-methyl-5-[2-[4-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087446
4-methyl-5-[2-[4-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087450
4-methyl-5-[2-[4-[2-[5-(tetrazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087451
4-methyl-5-[2-[4-[2-[3-methyl-5-(tetrazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087452
5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087454
4-methyl-5-[2-[4-[2-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087469
4-methyl-5-[1-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one
CID 69087541
5-[1-fluoro-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 69087545

Frequently Asked Questions

What is the IUPAC name of 5-[(7S,9aS)-2-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(7S,9aS)-2-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-4-methyl-3H-2-benzofuran-1-one (CID 134134165) is 5-[(7S,9aS)-2-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(7S,9aS)-2-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(7S,9aS)-2-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@@H]3CN2)ccc2c1COC2=O.
What is the InChIKey of 5-[(7S,9aS)-2-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is SDODBDMSHPFEKL-LAUBAEHRSA-N. The full InChI is InChI=1S/C24H26N8O3/c1-15-18(3-4-19-20(15)13-35-24(19)34)21-12-30-6-7-31(11-17(30)10-25-21)23(33)8-16-2-5-22(26-9-16)32-14-27-28-29-32/h2-5,9,14,17,21,25H,6-8,10-13H2,1H3/t17-,21+/m0/s1.
What are the key properties of 5-[(7S,9aS)-2-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-4-methyl-3H-2-benzofuran-1-one?
5-[(7S,9aS)-2-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 474.53 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7S,9aS)-2-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 134134165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).