1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

C22H28N4O2 — CID 97454500

IUPAC1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nc([C@H]3CCOC3)nn2-c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C22H28N4O2/c1-15(27)25-10-7-17(8-11-25)22-23-21(19-9-12-28-14-19)24-26(22)20-6-5-16-3-2-4-18(16)13-20/h5-6,13,17,19H,2-4,7-12,14H2,1H3/t19-/m0/s1
InChIKeyHDJQVUDIRHDNDS-IBGZPJMESA-N
MW380.49 g/mol
LogP2.99
Rot. Bonds3

About 1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 97454500) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
PubChem CID97454500
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nc([C@H]3CCOC3)nn2-c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C22H28N4O2/c1-15(27)25-10-7-17(8-11-25)22-23-21(19-9-12-28-14-19)24-26(22)20-6-5-16-3-2-4-18(16)13-20/h5-6,13,17,19H,2-4,7-12,14H2,1H3/t19-/m0/s1
InChIKeyHDJQVUDIRHDNDS-IBGZPJMESA-N
XLogP2.99
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (CID 97454500) is 1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2nc([C@H]3CCOC3)nn2-c2ccc3c(c2)CCC3)CC1.
What is the InChIKey of 1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The InChIKey is HDJQVUDIRHDNDS-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N4O2/c1-15(27)25-10-7-17(8-11-25)22-23-21(19-9-12-28-14-19)24-26(22)20-6-5-16-3-2-4-18(16)13-20/h5-6,13,17,19H,2-4,7-12,14H2,1H3/t19-/m0/s1.
What are the key properties of 1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 380.49 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 97454500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).