2-[7-[(2R,5R)-2-(methoxymethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

C26H30N8O2 — CID 171480460

IUPAC2-[7-[(2R,5R)-2-(methoxymethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCOC[C@H]1CN(C(C)c2ccc3nccnc3c2)[C@H](C)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C26H30N8O2/c1-17-13-34(23-12-25(35)31(3)24-15-32(10-7-27)30-26(23)24)20(16-36-4)14-33(17)18(2)19-5-6-21-22(11-19)29-9-8-28-21/h5-6,8-9,11-12,15,17-18,20H,10,13-14,16H2,1-4H3/t17-,18?,20-/m1/s1
InChIKeyMNXROXWOJXKZHO-IMBCPYESSA-N
MW486.58 g/mol
LogP2.49
Rot. Bonds6

About 2-[7-[(2R,5R)-2-(methoxymethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

2-[7-[(2R,5R)-2-(methoxymethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 171480460) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 2-[7-[(2R,5R)-2-(methoxymethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(2R,5R)-2-(methoxymethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID171480460
Molecular FormulaC26H30N8O2
Molecular Weight486.58 g/mol
Exact Mass486.25
IUPAC Name2-[7-[(2R,5R)-2-(methoxymethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCOC[C@H]1CN(C(C)c2ccc3nccnc3c2)[C@H](C)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C26H30N8O2/c1-17-13-34(23-12-25(35)31(3)24-15-32(10-7-27)30-26(23)24)20(16-36-4)14-33(17)18(2)19-5-6-21-22(11-19)29-9-8-28-21/h5-6,8-9,11-12,15,17-18,20H,10,13-14,16H2,1-4H3/t17-,18?,20-/m1/s1
InChIKeyMNXROXWOJXKZHO-IMBCPYESSA-N
XLogP2.49
TPSA105.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2R,5R)-2-(methoxymethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[7-[(2R,5R)-2-(methoxymethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 171480460) is 2-[7-[(2R,5R)-2-(methoxymethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-[(2R,5R)-2-(methoxymethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-[(2R,5R)-2-(methoxymethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is COC[C@H]1CN(C(C)c2ccc3nccnc3c2)[C@H](C)CN1c1cc(=O)n(C)c2cn(CC#N)nc12.
What is the InChIKey of 2-[7-[(2R,5R)-2-(methoxymethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is MNXROXWOJXKZHO-IMBCPYESSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-17-13-34(23-12-25(35)31(3)24-15-32(10-7-27)30-26(23)24)20(16-36-4)14-33(17)18(2)19-5-6-21-22(11-19)29-9-8-28-21/h5-6,8-9,11-12,15,17-18,20H,10,13-14,16H2,1-4H3/t17-,18?,20-/m1/s1.
What are the key properties of 2-[7-[(2R,5R)-2-(methoxymethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2R,5R)-2-(methoxymethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 486.58 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2R,5R)-2-(methoxymethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 171480460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).