5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C33H35N5O4 — CID 118551881

IUPAC5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)nccc3[nH]2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C33H35N5O4/c1-39-32-17-22(2-4-30(32)38-12-10-37(11-13-38)25-20-41-21-25)29-18-27-28(36-29)6-9-35-33(27)23-3-5-31(24(16-23)19-34)42-26-7-14-40-15-8-26/h2-6,9,16-18,25-26,36H,7-8,10-15,20-21H2,1H3
InChIKeyUCYDYLYXODZBHN-UHFFFAOYSA-N
MW565.67 g/mol
LogP4.86
Rot. Bonds7

About 5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118551881) has the molecular formula C33H35N5O4 and a molecular weight of 565.67 g/mol. Its IUPAC name is 5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118551881
Molecular FormulaC33H35N5O4
Molecular Weight565.67 g/mol
Exact Mass565.27
IUPAC Name5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)nccc3[nH]2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C33H35N5O4/c1-39-32-17-22(2-4-30(32)38-12-10-37(11-13-38)25-20-41-21-25)29-18-27-28(36-29)6-9-35-33(27)23-3-5-31(24(16-23)19-34)42-26-7-14-40-15-8-26/h2-6,9,16-18,25-26,36H,7-8,10-15,20-21H2,1H3
InChIKeyUCYDYLYXODZBHN-UHFFFAOYSA-N
XLogP4.86
TPSA95.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.67
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118551881) is 5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is COc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)nccc3[nH]2)ccc1N1CCN(C2COC2)CC1.
What is the InChIKey of 5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is UCYDYLYXODZBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O4/c1-39-32-17-22(2-4-30(32)38-12-10-37(11-13-38)25-20-41-21-25)29-18-27-28(36-29)6-9-35-33(27)23-3-5-31(24(16-23)19-34)42-26-7-14-40-15-8-26/h2-6,9,16-18,25-26,36H,7-8,10-15,20-21H2,1H3.
What are the key properties of 5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 565.67 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118551881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).