[(2S,3aS,6aS)-1-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone

C20H31N5O — CID 124793013

IUPAC[(2S,3aS,6aS)-1-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cccc(CN2C[C@@H]3C[C@@H](C(=O)N4CCN(C)CC4)N(C)[C@@H]3C2)n1
InChIInChI=1S/C20H31N5O/c1-15-5-4-6-17(21-15)13-24-12-16-11-18(23(3)19(16)14-24)20(26)25-9-7-22(2)8-10-25/h4-6,16,18-19H,7-14H2,1-3H3/t16-,18-,19+/m0/s1
InChIKeyDRYQSAPTYUENNS-YTQUADARSA-N
MW357.50 g/mol
LogP0.67
Rot. Bonds3

About [(2S,3aS,6aS)-1-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone

[(2S,3aS,6aS)-1-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 124793013) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is [(2S,3aS,6aS)-1-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(2S,3aS,6aS)-1-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID124793013
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name[(2S,3aS,6aS)-1-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cccc(CN2C[C@@H]3C[C@@H](C(=O)N4CCN(C)CC4)N(C)[C@@H]3C2)n1
InChIInChI=1S/C20H31N5O/c1-15-5-4-6-17(21-15)13-24-12-16-11-18(23(3)19(16)14-24)20(26)25-9-7-22(2)8-10-25/h4-6,16,18-19H,7-14H2,1-3H3/t16-,18-,19+/m0/s1
InChIKeyDRYQSAPTYUENNS-YTQUADARSA-N
XLogP0.67
TPSA42.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S,3aS,6aS)-1-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,6aS)-1-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(2S,3aS,6aS)-1-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 124793013) is [(2S,3aS,6aS)-1-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(2S,3aS,6aS)-1-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(2S,3aS,6aS)-1-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone is Cc1cccc(CN2C[C@@H]3C[C@@H](C(=O)N4CCN(C)CC4)N(C)[C@@H]3C2)n1.
What is the InChIKey of [(2S,3aS,6aS)-1-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is DRYQSAPTYUENNS-YTQUADARSA-N. The full InChI is InChI=1S/C20H31N5O/c1-15-5-4-6-17(21-15)13-24-12-16-11-18(23(3)19(16)14-24)20(26)25-9-7-22(2)8-10-25/h4-6,16,18-19H,7-14H2,1-3H3/t16-,18-,19+/m0/s1.
What are the key properties of [(2S,3aS,6aS)-1-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?
[(2S,3aS,6aS)-1-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 357.50 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,6aS)-1-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 124793013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).