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10-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-11-oxo-1,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaene-4-carbonitrile

C28H26N8O2 — CID 155039039

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC10-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-11-oxo-1,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaene-4-carbonitrile
SMILESCN1CCC(COc2cnc(-c3cccc(Cn4c(=O)ccn5c6cc(C#N)cnc6nc45)c3)nc2)CC1
InChIInChI=1S/C28H26N8O2/c1-34-8-5-19(6-9-34)18-38-23-15-31-26(32-16-23)22-4-2-3-20(11-22)17-36-25(37)7-10-35-24-12-21(13-29)14-30-27(24)33-28(35)36/h2-4,7,10-12,14-16,19H,5-6,8-9,17-18H2,1H3
InChIKeyDQJYINNNQRZSIF-UHFFFAOYSA-N
MW506.57 g/mol
LogP3.14
Rot. Bonds6

About 10-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-11-oxo-1,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaene-4-carbonitrile

10-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-11-oxo-1,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaene-4-carbonitrile (PubChem CID 155039039) has the molecular formula C28H26N8O2 and a molecular weight of 506.57 g/mol. Its IUPAC name is 10-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-11-oxo-1,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaene-4-carbonitrile.

Molecular Properties

Compound Name10-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-11-oxo-1,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaene-4-carbonitrile
PubChem CID155039039
Molecular FormulaC28H26N8O2
Molecular Weight506.57 g/mol
Exact Mass506.22
IUPAC Name10-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-11-oxo-1,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaene-4-carbonitrile
SMILESCN1CCC(COc2cnc(-c3cccc(Cn4c(=O)ccn5c6cc(C#N)cnc6nc45)c3)nc2)CC1
InChIInChI=1S/C28H26N8O2/c1-34-8-5-19(6-9-34)18-38-23-15-31-26(32-16-23)22-4-2-3-20(11-22)17-36-25(37)7-10-35-24-12-21(13-29)14-30-27(24)33-28(35)36/h2-4,7,10-12,14-16,19H,5-6,8-9,17-18H2,1H3
InChIKeyDQJYINNNQRZSIF-UHFFFAOYSA-N
XLogP3.14
TPSA114.23 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 10-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-11-oxo-1,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-11-oxo-1,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaene-4-carbonitrile?
The IUPAC name of 10-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-11-oxo-1,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaene-4-carbonitrile (CID 155039039) is 10-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-11-oxo-1,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaene-4-carbonitrile.
What is the SMILES notation for 10-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-11-oxo-1,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaene-4-carbonitrile?
The canonical SMILES for 10-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-11-oxo-1,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaene-4-carbonitrile is CN1CCC(COc2cnc(-c3cccc(Cn4c(=O)ccn5c6cc(C#N)cnc6nc45)c3)nc2)CC1.
What is the InChIKey of 10-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-11-oxo-1,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaene-4-carbonitrile?
The InChIKey is DQJYINNNQRZSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O2/c1-34-8-5-19(6-9-34)18-38-23-15-31-26(32-16-23)22-4-2-3-20(11-22)17-36-25(37)7-10-35-24-12-21(13-29)14-30-27(24)33-28(35)36/h2-4,7,10-12,14-16,19H,5-6,8-9,17-18H2,1H3.
What are the key properties of 10-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-11-oxo-1,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaene-4-carbonitrile?
10-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-11-oxo-1,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaene-4-carbonitrile has a molecular weight of 506.57 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-11-oxo-1,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaene-4-carbonitrile is sourced from PubChem (CID 155039039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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