3-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-methoxy-2-methylbenzonitrile;(3R)-6-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one

C49H53N15O7 — CID 122512538

IUPAC3-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-methoxy-2-methylbenzonitrile;(3R)-6-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one
SMILESCOc1ccc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)c(C)c1C#N.C[C@@H]1Cc2cc([C@@H]3CN4CCN(C(=O)Cc5ccc(-n6cnnn6)nc5)C[C@H]4CO3)ccc2C(=O)O1
InChIInChI=1S/C25H27N7O4.C24H26N8O3/c1-16-8-19-10-18(3-4-21(19)25(34)36-16)22-13-30-6-7-31(12-20(30)14-35-22)24(33)9-17-2-5-23(26-11-17)32-15-27-28-29-32;1-16-19(4-5-21(34-2)20(16)10-25)22-13-30-7-8-31(12-18(30)14-35-22)24(33)9-17-3-6-23(26-11-17)32-15-27-28-29-32/h2-5,10-11,15-16,20,22H,6-9,12-14H2,1H3;3-6,11,15,18,22H,7-9,12-14H2,1-2H3/t16-,20+,22+;18-,22-/m10/s1
InChIKeyPPKIWLZBBMXPAT-SRHJUUOESA-N
MW964.06 g/mol
LogP2.06
Rot. Bonds9

About 3-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-methoxy-2-methylbenzonitrile;(3R)-6-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one

3-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-methoxy-2-methylbenzonitrile;(3R)-6-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one (PubChem CID 122512538) has the molecular formula C49H53N15O7 and a molecular weight of 964.06 g/mol. Its IUPAC name is 3-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-methoxy-2-methylbenzonitrile;(3R)-6-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name3-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-methoxy-2-methylbenzonitrile;(3R)-6-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one
PubChem CID122512538
Molecular FormulaC49H53N15O7
Molecular Weight964.06 g/mol
Exact Mass963.43
IUPAC Name3-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-methoxy-2-methylbenzonitrile;(3R)-6-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one
SMILESCOc1ccc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)c(C)c1C#N.C[C@@H]1Cc2cc([C@@H]3CN4CCN(C(=O)Cc5ccc(-n6cnnn6)nc5)C[C@H]4CO3)ccc2C(=O)O1
InChIInChI=1S/C25H27N7O4.C24H26N8O3/c1-16-8-19-10-18(3-4-21(19)25(34)36-16)22-13-30-6-7-31(12-20(30)14-35-22)24(33)9-17-2-5-23(26-11-17)32-15-27-28-29-32;1-16-19(4-5-21(34-2)20(16)10-25)22-13-30-7-8-31(12-18(30)14-35-22)24(33)9-17-3-6-23(26-11-17)32-15-27-28-29-32/h2-5,10-11,15-16,20,22H,6-9,12-14H2,1H3;3-6,11,15,18,22H,7-9,12-14H2,1-2H3/t16-,20+,22+;18-,22-/m10/s1
InChIKeyPPKIWLZBBMXPAT-SRHJUUOESA-N
XLogP2.06
TPSA237.86 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.06
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 3-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-methoxy-2-methylbenzonitrile;(3R)-6-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-methoxy-2-methylbenzonitrile;(3R)-6-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of 3-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-methoxy-2-methylbenzonitrile;(3R)-6-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one (CID 122512538) is 3-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-methoxy-2-methylbenzonitrile;(3R)-6-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 3-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-methoxy-2-methylbenzonitrile;(3R)-6-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for 3-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-methoxy-2-methylbenzonitrile;(3R)-6-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one is COc1ccc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)c(C)c1C#N.C[C@@H]1Cc2cc([C@@H]3CN4CCN(C(=O)Cc5ccc(-n6cnnn6)nc5)C[C@H]4CO3)ccc2C(=O)O1.
What is the InChIKey of 3-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-methoxy-2-methylbenzonitrile;(3R)-6-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is PPKIWLZBBMXPAT-SRHJUUOESA-N. The full InChI is InChI=1S/C25H27N7O4.C24H26N8O3/c1-16-8-19-10-18(3-4-21(19)25(34)36-16)22-13-30-6-7-31(12-20(30)14-35-22)24(33)9-17-2-5-23(26-11-17)32-15-27-28-29-32;1-16-19(4-5-21(34-2)20(16)10-25)22-13-30-7-8-31(12-18(30)14-35-22)24(33)9-17-3-6-23(26-11-17)32-15-27-28-29-32/h2-5,10-11,15-16,20,22H,6-9,12-14H2,1H3;3-6,11,15,18,22H,7-9,12-14H2,1-2H3/t16-,20+,22+;18-,22-/m10/s1.
What are the key properties of 3-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-methoxy-2-methylbenzonitrile;(3R)-6-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one?
3-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-methoxy-2-methylbenzonitrile;(3R)-6-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 964.06 g/mol, XLogP of 2.06, 9 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-methoxy-2-methylbenzonitrile;(3R)-6-[(3R,9aS)-8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 122512538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).