4-methyl-6-[4-[1-[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]ethyl]triazol-2-yl]pyridine-3-carbonitrile

C24H25N7O2 — CID 137351458

IUPAC4-methyl-6-[4-[1-[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]ethyl]triazol-2-yl]pyridine-3-carbonitrile
SMILESCc1cc(-n2ncc(C(C)N3CCN[C@H](c4ccc5c(c4C)COC5=O)C3)n2)ncc1C#N
InChIInChI=1S/C24H25N7O2/c1-14-8-23(27-10-17(14)9-25)31-28-11-21(29-31)16(3)30-7-6-26-22(12-30)18-4-5-19-20(15(18)2)13-33-24(19)32/h4-5,8,10-11,16,22,26H,6-7,12-13H2,1-3H3/t16?,22-/m0/s1
InChIKeyBAOUQBRSCIHBDU-XLDIYJRPSA-N
MW443.51 g/mol
LogP2.53
Rot. Bonds4

About 4-methyl-6-[4-[1-[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]ethyl]triazol-2-yl]pyridine-3-carbonitrile

4-methyl-6-[4-[1-[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]ethyl]triazol-2-yl]pyridine-3-carbonitrile (PubChem CID 137351458) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 4-methyl-6-[4-[1-[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]ethyl]triazol-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-6-[4-[1-[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]ethyl]triazol-2-yl]pyridine-3-carbonitrile
PubChem CID137351458
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name4-methyl-6-[4-[1-[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]ethyl]triazol-2-yl]pyridine-3-carbonitrile
SMILESCc1cc(-n2ncc(C(C)N3CCN[C@H](c4ccc5c(c4C)COC5=O)C3)n2)ncc1C#N
InChIInChI=1S/C24H25N7O2/c1-14-8-23(27-10-17(14)9-25)31-28-11-21(29-31)16(3)30-7-6-26-22(12-30)18-4-5-19-20(15(18)2)13-33-24(19)32/h4-5,8,10-11,16,22,26H,6-7,12-13H2,1-3H3/t16?,22-/m0/s1
InChIKeyBAOUQBRSCIHBDU-XLDIYJRPSA-N
XLogP2.53
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

US10501449, Example 83-I
CID 137351107
5-[2-[4-[2-[5-(tetrazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 57331747
4-methyl-5-[2-[4-[2-[5-(tetrazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087439
4-methyl-5-[2-[4-[2-[3-methyl-5-(tetrazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087452
US10501449, Example 1-I
CID 137350993
US10501449, Example 110-I
CID 137351134
US10501449, Example 244-II
CID 137351184
US10501449, Example 2-I
CID 137351580
6-[8-[(2R)-2-amino-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile
CID 122191613
5-[(7S,9aS)-2-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-4-methyl-3H-2-benzofuran-1-one
CID 134134165
1-[6-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile
CID 155529339
5-[(7S,9aR)-2-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-4-methyl-3H-2-benzofuran-1-one
CID 89633295

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[4-[1-[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]ethyl]triazol-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 4-methyl-6-[4-[1-[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]ethyl]triazol-2-yl]pyridine-3-carbonitrile (CID 137351458) is 4-methyl-6-[4-[1-[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]ethyl]triazol-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-methyl-6-[4-[1-[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]ethyl]triazol-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 4-methyl-6-[4-[1-[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]ethyl]triazol-2-yl]pyridine-3-carbonitrile is Cc1cc(-n2ncc(C(C)N3CCN[C@H](c4ccc5c(c4C)COC5=O)C3)n2)ncc1C#N.
What is the InChIKey of 4-methyl-6-[4-[1-[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]ethyl]triazol-2-yl]pyridine-3-carbonitrile?
The InChIKey is BAOUQBRSCIHBDU-XLDIYJRPSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-14-8-23(27-10-17(14)9-25)31-28-11-21(29-31)16(3)30-7-6-26-22(12-30)18-4-5-19-20(15(18)2)13-33-24(19)32/h4-5,8,10-11,16,22,26H,6-7,12-13H2,1-3H3/t16?,22-/m0/s1.
What are the key properties of 4-methyl-6-[4-[1-[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]ethyl]triazol-2-yl]pyridine-3-carbonitrile?
4-methyl-6-[4-[1-[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]ethyl]triazol-2-yl]pyridine-3-carbonitrile has a molecular weight of 443.51 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[4-[1-[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]ethyl]triazol-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 137351458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).