5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile

C30H31N5O2 — CID 118551895

IUPAC5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile
SMILESCc1cc(N2CCOCC2)ccc1-c1cc2c(-c3ccc(OC4CCNCC4)c(C#N)c3)nccc2[nH]1
InChIInChI=1S/C30H31N5O2/c1-20-16-23(35-12-14-36-15-13-35)3-4-25(20)28-18-26-27(34-28)8-11-33-30(26)21-2-5-29(22(17-21)19-31)37-24-6-9-32-10-7-24/h2-5,8,11,16-18,24,32,34H,6-7,9-10,12-15H2,1H3
InChIKeyUTURYSDKIHVNLO-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.04
Rot. Bonds5

About 5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile

5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile (PubChem CID 118551895) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile.

Molecular Properties

Compound Name5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile
PubChem CID118551895
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC Name5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile
SMILESCc1cc(N2CCOCC2)ccc1-c1cc2c(-c3ccc(OC4CCNCC4)c(C#N)c3)nccc2[nH]1
InChIInChI=1S/C30H31N5O2/c1-20-16-23(35-12-14-36-15-13-35)3-4-25(20)28-18-26-27(34-28)8-11-33-30(26)21-2-5-29(22(17-21)19-31)37-24-6-9-32-10-7-24/h2-5,8,11,16-18,24,32,34H,6-7,9-10,12-15H2,1H3
InChIKeyUTURYSDKIHVNLO-UHFFFAOYSA-N
XLogP5.04
TPSA86.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile?
The IUPAC name of 5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile (CID 118551895) is 5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile.
What is the SMILES notation for 5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile?
The canonical SMILES for 5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile is Cc1cc(N2CCOCC2)ccc1-c1cc2c(-c3ccc(OC4CCNCC4)c(C#N)c3)nccc2[nH]1.
What is the InChIKey of 5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile?
The InChIKey is UTURYSDKIHVNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2/c1-20-16-23(35-12-14-36-15-13-35)3-4-25(20)28-18-26-27(34-28)8-11-33-30(26)21-2-5-29(22(17-21)19-31)37-24-6-9-32-10-7-24/h2-5,8,11,16-18,24,32,34H,6-7,9-10,12-15H2,1H3.
What are the key properties of 5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile?
5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile has a molecular weight of 493.61 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile is sourced from PubChem (CID 118551895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).