(12R)-12-[(4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one

C26H25N9O2 — CID 118146403

IUPAC(12R)-12-[(4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one
SMILESCOc1ccc(C[C@H]2NC(=O)N(C)c3cc(-c4ccnc(Nc5ccnn5C)c4)cc4nnc2n34)cc1
InChIInChI=1S/C26H25N9O2/c1-33-24-15-18(17-8-10-27-21(13-17)30-22-9-11-28-34(22)2)14-23-31-32-25(35(23)24)20(29-26(33)36)12-16-4-6-19(37-3)7-5-16/h4-11,13-15,20H,12H2,1-3H3,(H,27,30)(H,29,36)/t20-/m1/s1
InChIKeyJLSUFKDKTCKLKZ-HXUWFJFHSA-N
MW495.55 g/mol
LogP3.72
Rot. Bonds6

About (12R)-12-[(4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one

(12R)-12-[(4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one (PubChem CID 118146403) has the molecular formula C26H25N9O2 and a molecular weight of 495.55 g/mol. Its IUPAC name is (12R)-12-[(4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one.

Molecular Properties

Compound Name(12R)-12-[(4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one
PubChem CID118146403
Molecular FormulaC26H25N9O2
Molecular Weight495.55 g/mol
Exact Mass495.21
IUPAC Name(12R)-12-[(4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one
SMILESCOc1ccc(C[C@H]2NC(=O)N(C)c3cc(-c4ccnc(Nc5ccnn5C)c4)cc4nnc2n34)cc1
InChIInChI=1S/C26H25N9O2/c1-33-24-15-18(17-8-10-27-21(13-17)30-22-9-11-28-34(22)2)14-23-31-32-25(35(23)24)20(29-26(33)36)12-16-4-6-19(37-3)7-5-16/h4-11,13-15,20H,12H2,1-3H3,(H,27,30)(H,29,36)/t20-/m1/s1
InChIKeyJLSUFKDKTCKLKZ-HXUWFJFHSA-N
XLogP3.72
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (12R)-12-[(4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R)-12-[(4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one?
The IUPAC name of (12R)-12-[(4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one (CID 118146403) is (12R)-12-[(4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one.
What is the SMILES notation for (12R)-12-[(4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one?
The canonical SMILES for (12R)-12-[(4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one is COc1ccc(C[C@H]2NC(=O)N(C)c3cc(-c4ccnc(Nc5ccnn5C)c4)cc4nnc2n34)cc1.
What is the InChIKey of (12R)-12-[(4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one?
The InChIKey is JLSUFKDKTCKLKZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H25N9O2/c1-33-24-15-18(17-8-10-27-21(13-17)30-22-9-11-28-34(22)2)14-23-31-32-25(35(23)24)20(29-26(33)36)12-16-4-6-19(37-3)7-5-16/h4-11,13-15,20H,12H2,1-3H3,(H,27,30)(H,29,36)/t20-/m1/s1.
What are the key properties of (12R)-12-[(4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one?
(12R)-12-[(4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one has a molecular weight of 495.55 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-[(4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one is sourced from PubChem (CID 118146403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).