3-[(3R,9aR)-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]-2-methylbenzonitrile

C23H24N8O2 — CID 71603551

IUPAC3-[(3R,9aR)-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]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1[C@@H]1CN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)C[C@@H]2CO1
InChIInChI=1S/C23H24N8O2/c1-16-18(10-24)3-2-4-20(16)21-13-29-7-8-30(12-19(29)14-33-21)23(32)9-17-5-6-22(25-11-17)31-15-26-27-28-31/h2-6,11,15,19,21H,7-9,12-14H2,1H3/t19-,21+/m1/s1
InChIKeyCHVOVRGBCPPLHQ-CTNGQTDRSA-N
MW444.50 g/mol
LogP1.06
Rot. Bonds4

About 3-[(3R,9aR)-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]-2-methylbenzonitrile

3-[(3R,9aR)-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]-2-methylbenzonitrile (PubChem CID 71603551) has the molecular formula C23H24N8O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is 3-[(3R,9aR)-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]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[(3R,9aR)-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]-2-methylbenzonitrile
PubChem CID71603551
Molecular FormulaC23H24N8O2
Molecular Weight444.50 g/mol
Exact Mass444.20
IUPAC Name3-[(3R,9aR)-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]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1[C@@H]1CN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)C[C@@H]2CO1
InChIInChI=1S/C23H24N8O2/c1-16-18(10-24)3-2-4-20(16)21-13-29-7-8-30(12-19(29)14-33-21)23(32)9-17-5-6-22(25-11-17)31-15-26-27-28-31/h2-6,11,15,19,21H,7-9,12-14H2,1H3/t19-,21+/m1/s1
InChIKeyCHVOVRGBCPPLHQ-CTNGQTDRSA-N
XLogP1.06
TPSA113.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[(3R,9aR)-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]-2-methylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,9aR)-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]-2-methylbenzonitrile?
The IUPAC name of 3-[(3R,9aR)-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]-2-methylbenzonitrile (CID 71603551) is 3-[(3R,9aR)-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]-2-methylbenzonitrile.
What is the SMILES notation for 3-[(3R,9aR)-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]-2-methylbenzonitrile?
The canonical SMILES for 3-[(3R,9aR)-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]-2-methylbenzonitrile is Cc1c(C#N)cccc1[C@@H]1CN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)C[C@@H]2CO1.
What is the InChIKey of 3-[(3R,9aR)-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]-2-methylbenzonitrile?
The InChIKey is CHVOVRGBCPPLHQ-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H24N8O2/c1-16-18(10-24)3-2-4-20(16)21-13-29-7-8-30(12-19(29)14-33-21)23(32)9-17-5-6-22(25-11-17)31-15-26-27-28-31/h2-6,11,15,19,21H,7-9,12-14H2,1H3/t19-,21+/m1/s1.
What are the key properties of 3-[(3R,9aR)-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]-2-methylbenzonitrile?
3-[(3R,9aR)-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]-2-methylbenzonitrile has a molecular weight of 444.50 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,9aR)-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]-2-methylbenzonitrile is sourced from PubChem (CID 71603551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).