2-[(3aR,7S,7aS)-2-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-[(5-methylpyrazin-2-yl)methyl]acetamide

C19H28N4O2 — CID 97387676

IUPAC2-[(3aR,7S,7aS)-2-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-[(5-methylpyrazin-2-yl)methyl]acetamide
SMILESCc1cnc(CNC(=O)C[C@@H]2COC[C@H]3CN(C4CCC4)C[C@@H]23)cn1
InChIInChI=1S/C19H28N4O2/c1-13-6-21-16(7-20-13)8-22-19(24)5-14-11-25-12-15-9-23(10-18(14)15)17-3-2-4-17/h6-7,14-15,17-18H,2-5,8-12H2,1H3,(H,22,24)/t14-,15-,18+/m1/s1
InChIKeyAEOYXXKMLRZGMW-RKVPGOIHSA-N
MW344.46 g/mol
LogP1.54
Rot. Bonds5

About 2-[(3aR,7S,7aS)-2-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-[(5-methylpyrazin-2-yl)methyl]acetamide

2-[(3aR,7S,7aS)-2-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-[(5-methylpyrazin-2-yl)methyl]acetamide (PubChem CID 97387676) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-[(3aR,7S,7aS)-2-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-[(5-methylpyrazin-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3aR,7S,7aS)-2-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-[(5-methylpyrazin-2-yl)methyl]acetamide
PubChem CID97387676
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name2-[(3aR,7S,7aS)-2-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-[(5-methylpyrazin-2-yl)methyl]acetamide
SMILESCc1cnc(CNC(=O)C[C@@H]2COC[C@H]3CN(C4CCC4)C[C@@H]23)cn1
InChIInChI=1S/C19H28N4O2/c1-13-6-21-16(7-20-13)8-22-19(24)5-14-11-25-12-15-9-23(10-18(14)15)17-3-2-4-17/h6-7,14-15,17-18H,2-5,8-12H2,1H3,(H,22,24)/t14-,15-,18+/m1/s1
InChIKeyAEOYXXKMLRZGMW-RKVPGOIHSA-N
XLogP1.54
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7S,7aS)-2-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-[(5-methylpyrazin-2-yl)methyl]acetamide?
The IUPAC name of 2-[(3aR,7S,7aS)-2-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-[(5-methylpyrazin-2-yl)methyl]acetamide (CID 97387676) is 2-[(3aR,7S,7aS)-2-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-[(5-methylpyrazin-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(3aR,7S,7aS)-2-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-[(5-methylpyrazin-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(3aR,7S,7aS)-2-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-[(5-methylpyrazin-2-yl)methyl]acetamide is Cc1cnc(CNC(=O)C[C@@H]2COC[C@H]3CN(C4CCC4)C[C@@H]23)cn1.
What is the InChIKey of 2-[(3aR,7S,7aS)-2-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-[(5-methylpyrazin-2-yl)methyl]acetamide?
The InChIKey is AEOYXXKMLRZGMW-RKVPGOIHSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-13-6-21-16(7-20-13)8-22-19(24)5-14-11-25-12-15-9-23(10-18(14)15)17-3-2-4-17/h6-7,14-15,17-18H,2-5,8-12H2,1H3,(H,22,24)/t14-,15-,18+/m1/s1.
What are the key properties of 2-[(3aR,7S,7aS)-2-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-[(5-methylpyrazin-2-yl)methyl]acetamide?
2-[(3aR,7S,7aS)-2-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-[(5-methylpyrazin-2-yl)methyl]acetamide has a molecular weight of 344.46 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7S,7aS)-2-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-[(5-methylpyrazin-2-yl)methyl]acetamide is sourced from PubChem (CID 97387676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).