(6S)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide

C21H29N7O3 — CID 154580050

IUPAC(6S)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide
SMILESCOc1ccc(N2CCN(CCCNC(=O)c3nnn4c3C(=O)N[C@@H](C)C4)CC2)cc1
InChIInChI=1S/C21H29N7O3/c1-15-14-28-19(21(30)23-15)18(24-25-28)20(29)22-8-3-9-26-10-12-27(13-11-26)16-4-6-17(31-2)7-5-16/h4-7,15H,3,8-14H2,1-2H3,(H,22,29)(H,23,30)/t15-/m0/s1
InChIKeyPXPODCWYIDCTBR-HNNXBMFYSA-N
MW427.51 g/mol
LogP0.36
Rot. Bonds7

About (6S)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide

(6S)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 154580050) has the molecular formula C21H29N7O3 and a molecular weight of 427.51 g/mol. Its IUPAC name is (6S)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name(6S)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide
PubChem CID154580050
Molecular FormulaC21H29N7O3
Molecular Weight427.51 g/mol
Exact Mass427.23
IUPAC Name(6S)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide
SMILESCOc1ccc(N2CCN(CCCNC(=O)c3nnn4c3C(=O)N[C@@H](C)C4)CC2)cc1
InChIInChI=1S/C21H29N7O3/c1-15-14-28-19(21(30)23-15)18(24-25-28)20(29)22-8-3-9-26-10-12-27(13-11-26)16-4-6-17(31-2)7-5-16/h4-7,15H,3,8-14H2,1-2H3,(H,22,29)(H,23,30)/t15-/m0/s1
InChIKeyPXPODCWYIDCTBR-HNNXBMFYSA-N
XLogP0.36
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide?
The IUPAC name of (6S)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide (CID 154580050) is (6S)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide.
What is the SMILES notation for (6S)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide?
The canonical SMILES for (6S)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide is COc1ccc(N2CCN(CCCNC(=O)c3nnn4c3C(=O)N[C@@H](C)C4)CC2)cc1.
What is the InChIKey of (6S)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide?
The InChIKey is PXPODCWYIDCTBR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29N7O3/c1-15-14-28-19(21(30)23-15)18(24-25-28)20(29)22-8-3-9-26-10-12-27(13-11-26)16-4-6-17(31-2)7-5-16/h4-7,15H,3,8-14H2,1-2H3,(H,22,29)(H,23,30)/t15-/m0/s1.
What are the key properties of (6S)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide?
(6S)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 154580050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).