(6R)-9-methyl-12-[[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-7-yl]amino]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-7-one

C27H26N8O2 — CID 177261656

IUPAC(6R)-9-methyl-12-[[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-7-yl]amino]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-7-one
SMILESCC1NC(=O)[C@H]2CCCN2c2ccc(Nc3cnc(-c4ccnc5c4ccn5C)c4c3C(=O)NC4)nc21
InChIInChI=1S/C27H26N8O2/c1-14-23-19(35-10-3-4-20(35)26(36)31-14)5-6-21(33-23)32-18-13-29-24(17-12-30-27(37)22(17)18)15-7-9-28-25-16(15)8-11-34(25)2/h5-9,11,13-14,20H,3-4,10,12H2,1-2H3,(H,30,37)(H,31,36)(H,32,33)/t14?,20-/m1/s1
InChIKeyYTKPCCMAEJCNJG-YBMSBYLISA-N
MW494.56 g/mol
LogP3.18
Rot. Bonds3

About (6R)-9-methyl-12-[[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-7-yl]amino]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-7-one

(6R)-9-methyl-12-[[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-7-yl]amino]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-7-one (PubChem CID 177261656) has the molecular formula C27H26N8O2 and a molecular weight of 494.56 g/mol. Its IUPAC name is (6R)-9-methyl-12-[[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-7-yl]amino]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-7-one.

Molecular Properties

Compound Name(6R)-9-methyl-12-[[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-7-yl]amino]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-7-one
PubChem CID177261656
Molecular FormulaC27H26N8O2
Molecular Weight494.56 g/mol
Exact Mass494.22
IUPAC Name(6R)-9-methyl-12-[[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-7-yl]amino]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-7-one
SMILESCC1NC(=O)[C@H]2CCCN2c2ccc(Nc3cnc(-c4ccnc5c4ccn5C)c4c3C(=O)NC4)nc21
InChIInChI=1S/C27H26N8O2/c1-14-23-19(35-10-3-4-20(35)26(36)31-14)5-6-21(33-23)32-18-13-29-24(17-12-30-27(37)22(17)18)15-7-9-28-25-16(15)8-11-34(25)2/h5-9,11,13-14,20H,3-4,10,12H2,1-2H3,(H,30,37)(H,31,36)(H,32,33)/t14?,20-/m1/s1
InChIKeyYTKPCCMAEJCNJG-YBMSBYLISA-N
XLogP3.18
TPSA117.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (6R)-9-methyl-12-[[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-7-yl]amino]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-9-methyl-12-[[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-7-yl]amino]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-7-one?
The IUPAC name of (6R)-9-methyl-12-[[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-7-yl]amino]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-7-one (CID 177261656) is (6R)-9-methyl-12-[[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-7-yl]amino]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-7-one.
What is the SMILES notation for (6R)-9-methyl-12-[[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-7-yl]amino]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-7-one?
The canonical SMILES for (6R)-9-methyl-12-[[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-7-yl]amino]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-7-one is CC1NC(=O)[C@H]2CCCN2c2ccc(Nc3cnc(-c4ccnc5c4ccn5C)c4c3C(=O)NC4)nc21.
What is the InChIKey of (6R)-9-methyl-12-[[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-7-yl]amino]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-7-one?
The InChIKey is YTKPCCMAEJCNJG-YBMSBYLISA-N. The full InChI is InChI=1S/C27H26N8O2/c1-14-23-19(35-10-3-4-20(35)26(36)31-14)5-6-21(33-23)32-18-13-29-24(17-12-30-27(37)22(17)18)15-7-9-28-25-16(15)8-11-34(25)2/h5-9,11,13-14,20H,3-4,10,12H2,1-2H3,(H,30,37)(H,31,36)(H,32,33)/t14?,20-/m1/s1.
What are the key properties of (6R)-9-methyl-12-[[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-7-yl]amino]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-7-one?
(6R)-9-methyl-12-[[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-7-yl]amino]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-7-one has a molecular weight of 494.56 g/mol, XLogP of 3.18, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-9-methyl-12-[[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-7-yl]amino]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-7-one is sourced from PubChem (CID 177261656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).