[(3aR,4S,6aS)-4-[methyl(pyrazin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrrol-2-yl)methanone

C18H23N5O — CID 175657714

IUPAC[(3aR,4S,6aS)-4-[methyl(pyrazin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCN(c1cnccn1)[C@H]1CC[C@@H]2CN(C(=O)c3cccn3C)C[C@@H]21
InChIInChI=1S/C18H23N5O/c1-21-9-3-4-16(21)18(24)23-11-13-5-6-15(14(13)12-23)22(2)17-10-19-7-8-20-17/h3-4,7-10,13-15H,5-6,11-12H2,1-2H3/t13-,14+,15+/m1/s1
InChIKeyVCZKYYDQVPYIIM-ILXRZTDVSA-N
MW325.42 g/mol
LogP1.80
Rot. Bonds3

About [(3aR,4S,6aS)-4-[methyl(pyrazin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrrol-2-yl)methanone

[(3aR,4S,6aS)-4-[methyl(pyrazin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 175657714) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is [(3aR,4S,6aS)-4-[methyl(pyrazin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,4S,6aS)-4-[methyl(pyrazin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID175657714
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name[(3aR,4S,6aS)-4-[methyl(pyrazin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCN(c1cnccn1)[C@H]1CC[C@@H]2CN(C(=O)c3cccn3C)C[C@@H]21
InChIInChI=1S/C18H23N5O/c1-21-9-3-4-16(21)18(24)23-11-13-5-6-15(14(13)12-23)22(2)17-10-19-7-8-20-17/h3-4,7-10,13-15H,5-6,11-12H2,1-2H3/t13-,14+,15+/m1/s1
InChIKeyVCZKYYDQVPYIIM-ILXRZTDVSA-N
XLogP1.80
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-4-[methyl(pyrazin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [(3aR,4S,6aS)-4-[methyl(pyrazin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrrol-2-yl)methanone (CID 175657714) is [(3aR,4S,6aS)-4-[methyl(pyrazin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [(3aR,4S,6aS)-4-[methyl(pyrazin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [(3aR,4S,6aS)-4-[methyl(pyrazin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrrol-2-yl)methanone is CN(c1cnccn1)[C@H]1CC[C@@H]2CN(C(=O)c3cccn3C)C[C@@H]21.
What is the InChIKey of [(3aR,4S,6aS)-4-[methyl(pyrazin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is VCZKYYDQVPYIIM-ILXRZTDVSA-N. The full InChI is InChI=1S/C18H23N5O/c1-21-9-3-4-16(21)18(24)23-11-13-5-6-15(14(13)12-23)22(2)17-10-19-7-8-20-17/h3-4,7-10,13-15H,5-6,11-12H2,1-2H3/t13-,14+,15+/m1/s1.
What are the key properties of [(3aR,4S,6aS)-4-[methyl(pyrazin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrrol-2-yl)methanone?
[(3aR,4S,6aS)-4-[methyl(pyrazin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 325.42 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-4-[methyl(pyrazin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 175657714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).