10-[(3S)-3-methylmorpholin-4-yl]-12-[4-[(6-oxo-1H-pyridin-2-yl)amino]phenyl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile

C26H24N8O2 — CID 44815936

IUPAC10-[(3S)-3-methylmorpholin-4-yl]-12-[4-[(6-oxo-1H-pyridin-2-yl)amino]phenyl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile
SMILESC[C@H]1COCCN1c1nc(-c2ccc(Nc3cccc(=O)[nH]3)cc2)nc2c1CCn1nc(C#N)cc1-2
InChIInChI=1S/C26H24N8O2/c1-16-15-36-12-11-33(16)26-20-9-10-34-21(13-19(14-27)32-34)24(20)30-25(31-26)17-5-7-18(8-6-17)28-22-3-2-4-23(35)29-22/h2-8,13,16H,9-12,15H2,1H3,(H2,28,29,35)/t16-/m0/s1
InChIKeyCTWKKKOWPIVSFV-INIZCTEOSA-N
MW480.53 g/mol
LogP3.09
Rot. Bonds4

About 10-[(3S)-3-methylmorpholin-4-yl]-12-[4-[(6-oxo-1H-pyridin-2-yl)amino]phenyl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile

10-[(3S)-3-methylmorpholin-4-yl]-12-[4-[(6-oxo-1H-pyridin-2-yl)amino]phenyl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile (PubChem CID 44815936) has the molecular formula C26H24N8O2 and a molecular weight of 480.53 g/mol. Its IUPAC name is 10-[(3S)-3-methylmorpholin-4-yl]-12-[4-[(6-oxo-1H-pyridin-2-yl)amino]phenyl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile.

Molecular Properties

Compound Name10-[(3S)-3-methylmorpholin-4-yl]-12-[4-[(6-oxo-1H-pyridin-2-yl)amino]phenyl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile
PubChem CID44815936
Molecular FormulaC26H24N8O2
Molecular Weight480.53 g/mol
Exact Mass480.20
IUPAC Name10-[(3S)-3-methylmorpholin-4-yl]-12-[4-[(6-oxo-1H-pyridin-2-yl)amino]phenyl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile
SMILESC[C@H]1COCCN1c1nc(-c2ccc(Nc3cccc(=O)[nH]3)cc2)nc2c1CCn1nc(C#N)cc1-2
InChIInChI=1S/C26H24N8O2/c1-16-15-36-12-11-33(16)26-20-9-10-34-21(13-19(14-27)32-34)24(20)30-25(31-26)17-5-7-18(8-6-17)28-22-3-2-4-23(35)29-22/h2-8,13,16H,9-12,15H2,1H3,(H2,28,29,35)/t16-/m0/s1
InChIKeyCTWKKKOWPIVSFV-INIZCTEOSA-N
XLogP3.09
TPSA124.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 10-[(3S)-3-methylmorpholin-4-yl]-12-[4-[(6-oxo-1H-pyridin-2-yl)amino]phenyl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile?
The IUPAC name of 10-[(3S)-3-methylmorpholin-4-yl]-12-[4-[(6-oxo-1H-pyridin-2-yl)amino]phenyl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile (CID 44815936) is 10-[(3S)-3-methylmorpholin-4-yl]-12-[4-[(6-oxo-1H-pyridin-2-yl)amino]phenyl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile.
What is the SMILES notation for 10-[(3S)-3-methylmorpholin-4-yl]-12-[4-[(6-oxo-1H-pyridin-2-yl)amino]phenyl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile?
The canonical SMILES for 10-[(3S)-3-methylmorpholin-4-yl]-12-[4-[(6-oxo-1H-pyridin-2-yl)amino]phenyl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile is C[C@H]1COCCN1c1nc(-c2ccc(Nc3cccc(=O)[nH]3)cc2)nc2c1CCn1nc(C#N)cc1-2.
What is the InChIKey of 10-[(3S)-3-methylmorpholin-4-yl]-12-[4-[(6-oxo-1H-pyridin-2-yl)amino]phenyl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile?
The InChIKey is CTWKKKOWPIVSFV-INIZCTEOSA-N. The full InChI is InChI=1S/C26H24N8O2/c1-16-15-36-12-11-33(16)26-20-9-10-34-21(13-19(14-27)32-34)24(20)30-25(31-26)17-5-7-18(8-6-17)28-22-3-2-4-23(35)29-22/h2-8,13,16H,9-12,15H2,1H3,(H2,28,29,35)/t16-/m0/s1.
What are the key properties of 10-[(3S)-3-methylmorpholin-4-yl]-12-[4-[(6-oxo-1H-pyridin-2-yl)amino]phenyl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile?
10-[(3S)-3-methylmorpholin-4-yl]-12-[4-[(6-oxo-1H-pyridin-2-yl)amino]phenyl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile has a molecular weight of 480.53 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3S)-3-methylmorpholin-4-yl]-12-[4-[(6-oxo-1H-pyridin-2-yl)amino]phenyl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile is sourced from PubChem (CID 44815936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).