1-[(1S)-1-(3-methoxyphenyl)ethyl]-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazolo[4,5-c]quinoline

C25H20N6O — CID 155520045

IUPAC1-[(1S)-1-(3-methoxyphenyl)ethyl]-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazolo[4,5-c]quinoline
SMILESCOc1cccc([C@H](C)n2nnc3cnc4ccc(-c5cnc6[nH]ccc6c5)cc4c32)c1
InChIInChI=1S/C25H20N6O/c1-15(16-4-3-5-20(11-16)32-2)31-24-21-12-17(6-7-22(21)27-14-23(24)29-30-31)19-10-18-8-9-26-25(18)28-13-19/h3-15H,1-2H3,(H,26,28)/t15-/m0/s1
InChIKeyCRDIBCKQRGELTJ-HNNXBMFYSA-N
MW420.48 g/mol
LogP5.14
Rot. Bonds4

About 1-[(1S)-1-(3-methoxyphenyl)ethyl]-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazolo[4,5-c]quinoline

1-[(1S)-1-(3-methoxyphenyl)ethyl]-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazolo[4,5-c]quinoline (PubChem CID 155520045) has the molecular formula C25H20N6O and a molecular weight of 420.48 g/mol. Its IUPAC name is 1-[(1S)-1-(3-methoxyphenyl)ethyl]-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazolo[4,5-c]quinoline.

Molecular Properties

Compound Name1-[(1S)-1-(3-methoxyphenyl)ethyl]-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazolo[4,5-c]quinoline
PubChem CID155520045
Molecular FormulaC25H20N6O
Molecular Weight420.48 g/mol
Exact Mass420.17
IUPAC Name1-[(1S)-1-(3-methoxyphenyl)ethyl]-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazolo[4,5-c]quinoline
SMILESCOc1cccc([C@H](C)n2nnc3cnc4ccc(-c5cnc6[nH]ccc6c5)cc4c32)c1
InChIInChI=1S/C25H20N6O/c1-15(16-4-3-5-20(11-16)32-2)31-24-21-12-17(6-7-22(21)27-14-23(24)29-30-31)19-10-18-8-9-26-25(18)28-13-19/h3-15H,1-2H3,(H,26,28)/t15-/m0/s1
InChIKeyCRDIBCKQRGELTJ-HNNXBMFYSA-N
XLogP5.14
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-methoxyphenyl)ethyl]-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazolo[4,5-c]quinoline?
The IUPAC name of 1-[(1S)-1-(3-methoxyphenyl)ethyl]-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazolo[4,5-c]quinoline (CID 155520045) is 1-[(1S)-1-(3-methoxyphenyl)ethyl]-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazolo[4,5-c]quinoline.
What is the SMILES notation for 1-[(1S)-1-(3-methoxyphenyl)ethyl]-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazolo[4,5-c]quinoline?
The canonical SMILES for 1-[(1S)-1-(3-methoxyphenyl)ethyl]-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazolo[4,5-c]quinoline is COc1cccc([C@H](C)n2nnc3cnc4ccc(-c5cnc6[nH]ccc6c5)cc4c32)c1.
What is the InChIKey of 1-[(1S)-1-(3-methoxyphenyl)ethyl]-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazolo[4,5-c]quinoline?
The InChIKey is CRDIBCKQRGELTJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H20N6O/c1-15(16-4-3-5-20(11-16)32-2)31-24-21-12-17(6-7-22(21)27-14-23(24)29-30-31)19-10-18-8-9-26-25(18)28-13-19/h3-15H,1-2H3,(H,26,28)/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-methoxyphenyl)ethyl]-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazolo[4,5-c]quinoline?
1-[(1S)-1-(3-methoxyphenyl)ethyl]-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazolo[4,5-c]quinoline has a molecular weight of 420.48 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-methoxyphenyl)ethyl]-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazolo[4,5-c]quinoline is sourced from PubChem (CID 155520045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).