1-[2-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]ethyl]-4-methylpiperidine

C18H31N5O — CID 128982880

IUPAC1-[2-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]ethyl]-4-methylpiperidine
SMILESCO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(CCN2CCC(C)CC2)C1
InChIInChI=1S/C18H31N5O/c1-13-5-7-22(8-6-13)9-10-23-12-15(24-2)11-16(23)18-19-17(20-21-18)14-3-4-14/h13-16H,3-12H2,1-2H3,(H,19,20,21)/t15-,16+/m1/s1
InChIKeyLMRVLYQLUMAOAK-CVEARBPZSA-N
MW333.48 g/mol
LogP2.18
Rot. Bonds6

About 1-[2-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]ethyl]-4-methylpiperidine

1-[2-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]ethyl]-4-methylpiperidine (PubChem CID 128982880) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]ethyl]-4-methylpiperidine.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]ethyl]-4-methylpiperidine
PubChem CID128982880
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name1-[2-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]ethyl]-4-methylpiperidine
SMILESCO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(CCN2CCC(C)CC2)C1
InChIInChI=1S/C18H31N5O/c1-13-5-7-22(8-6-13)9-10-23-12-15(24-2)11-16(23)18-19-17(20-21-18)14-3-4-14/h13-16H,3-12H2,1-2H3,(H,19,20,21)/t15-,16+/m1/s1
InChIKeyLMRVLYQLUMAOAK-CVEARBPZSA-N
XLogP2.18
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]ethyl]-4-methylpiperidine?
The IUPAC name of 1-[2-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]ethyl]-4-methylpiperidine (CID 128982880) is 1-[2-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]ethyl]-4-methylpiperidine.
What is the SMILES notation for 1-[2-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]ethyl]-4-methylpiperidine?
The canonical SMILES for 1-[2-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]ethyl]-4-methylpiperidine is CO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(CCN2CCC(C)CC2)C1.
What is the InChIKey of 1-[2-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]ethyl]-4-methylpiperidine?
The InChIKey is LMRVLYQLUMAOAK-CVEARBPZSA-N. The full InChI is InChI=1S/C18H31N5O/c1-13-5-7-22(8-6-13)9-10-23-12-15(24-2)11-16(23)18-19-17(20-21-18)14-3-4-14/h13-16H,3-12H2,1-2H3,(H,19,20,21)/t15-,16+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]ethyl]-4-methylpiperidine?
1-[2-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]ethyl]-4-methylpiperidine has a molecular weight of 333.48 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]ethyl]-4-methylpiperidine is sourced from PubChem (CID 128982880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).