1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one

C19H33N7O — CID 45228091

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one
SMILESCC1CCN(Cc2nnnn2CCCC(=O)N2CCN3CCCC3C2)CC1
InChIInChI=1S/C19H33N7O/c1-16-6-10-23(11-7-16)15-18-20-21-22-26(18)9-3-5-19(27)25-13-12-24-8-2-4-17(24)14-25/h16-17H,2-15H2,1H3
InChIKeyOXPQZEDIPNPWJQ-UHFFFAOYSA-N
MW375.52 g/mol
LogP0.99
Rot. Bonds6

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one (PubChem CID 45228091) has the molecular formula C19H33N7O and a molecular weight of 375.52 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one
PubChem CID45228091
Molecular FormulaC19H33N7O
Molecular Weight375.52 g/mol
Exact Mass375.27
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one
SMILESCC1CCN(Cc2nnnn2CCCC(=O)N2CCN3CCCC3C2)CC1
InChIInChI=1S/C19H33N7O/c1-16-6-10-23(11-7-16)15-18-20-21-22-26(18)9-3-5-19(27)25-13-12-24-8-2-4-17(24)14-25/h16-17H,2-15H2,1H3
InChIKeyOXPQZEDIPNPWJQ-UHFFFAOYSA-N
XLogP0.99
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one (CID 45228091) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one is CC1CCN(Cc2nnnn2CCCC(=O)N2CCN3CCCC3C2)CC1.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one?
The InChIKey is OXPQZEDIPNPWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N7O/c1-16-6-10-23(11-7-16)15-18-20-21-22-26(18)9-3-5-19(27)25-13-12-24-8-2-4-17(24)14-25/h16-17H,2-15H2,1H3.
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one has a molecular weight of 375.52 g/mol, XLogP of 0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one is sourced from PubChem (CID 45228091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).