13-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene

C22H21N5 — CID 169279536

IUPAC13-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
SMILESc1cc(C2Nc3ccc4[nH]ncc4c3C3C4CCC(C4)C23)c2cc[nH]c2n1
InChIInChI=1S/C22H21N5/c1-2-12-9-11(1)18-19(12)21(13-5-7-23-22-14(13)6-8-24-22)26-17-4-3-16-15(20(17)18)10-25-27-16/h3-8,10-12,18-19,21,26H,1-2,9H2,(H,23,24)(H,25,27)
InChIKeyNGLCYRXFILIQBT-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.74
Rot. Bonds1

About 13-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene

13-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene (PubChem CID 169279536) has the molecular formula C22H21N5 and a molecular weight of 355.44 g/mol. Its IUPAC name is 13-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene.

Molecular Properties

Compound Name13-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
PubChem CID169279536
Molecular FormulaC22H21N5
Molecular Weight355.44 g/mol
Exact Mass355.18
IUPAC Name13-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
SMILESc1cc(C2Nc3ccc4[nH]ncc4c3C3C4CCC(C4)C23)c2cc[nH]c2n1
InChIInChI=1S/C22H21N5/c1-2-12-9-11(1)18-19(12)21(13-5-7-23-22-14(13)6-8-24-22)26-17-4-3-16-15(20(17)18)10-25-27-16/h3-8,10-12,18-19,21,26H,1-2,9H2,(H,23,24)(H,25,27)
InChIKeyNGLCYRXFILIQBT-UHFFFAOYSA-N
XLogP4.74
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 13-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene with MolForge

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Related Compounds

(2S,13S,14R)-13-cyclopropyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 162431267
3-fluoro-4-[(2S,13R,14R,15S)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]phenol
CID 169279591
3-fluoro-4-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)phenol
CID 169279380
13-(1H-indazol-5-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279581
13-thiophen-2-yl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279463
(2S,13R,14R)-13-(1H-indazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 170247334
2,4-difluoro-5-[(1R,2S,13R,14R,15R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzonitrile
CID 170247408
13-[4-(trifluoromethyl)phenyl]-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279392
5-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-2,1,3-benzoxadiazole
CID 169279551
6-[(2S,13R,14R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-1,3-benzothiazole
CID 169279607
2-amino-4-fluoro-5-[(1R,2S,13R,14R,15S)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzenecarboximidamide
CID 162431229
(1R,2S,13R,14R)-13-(5-methyl-1H-pyrazol-4-yl)-6,7,9,12-tetrazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraene
CID 170246696

Frequently Asked Questions

What is the IUPAC name of 13-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene?
The IUPAC name of 13-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene (CID 169279536) is 13-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene.
What is the SMILES notation for 13-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene?
The canonical SMILES for 13-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene is c1cc(C2Nc3ccc4[nH]ncc4c3C3C4CCC(C4)C23)c2cc[nH]c2n1.
What is the InChIKey of 13-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene?
The InChIKey is NGLCYRXFILIQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5/c1-2-12-9-11(1)18-19(12)21(13-5-7-23-22-14(13)6-8-24-22)26-17-4-3-16-15(20(17)18)10-25-27-16/h3-8,10-12,18-19,21,26H,1-2,9H2,(H,23,24)(H,25,27).
What are the key properties of 13-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene?
13-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene has a molecular weight of 355.44 g/mol, XLogP of 4.74, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene is sourced from PubChem (CID 169279536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).