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

C30H29N5O3 — CID 118551891

IUPAC2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2nccc3[nH]c(-c4ccc(C(=O)N5CCNCC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C30H29N5O3/c31-19-23-17-22(5-6-28(23)38-24-8-15-37-16-9-24)29-25-18-27(34-26(25)7-10-33-29)20-1-3-21(4-2-20)30(36)35-13-11-32-12-14-35/h1-7,10,17-18,24,32,34H,8-9,11-16H2
InChIKeyWIFRWGBRPSTHNY-UHFFFAOYSA-N
MW507.59 g/mol
LogP4.37
Rot. Bonds5

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

2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (PubChem CID 118551891) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
PubChem CID118551891
Molecular FormulaC30H29N5O3
Molecular Weight507.59 g/mol
Exact Mass507.23
IUPAC Name2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2nccc3[nH]c(-c4ccc(C(=O)N5CCNCC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C30H29N5O3/c31-19-23-17-22(5-6-28(23)38-24-8-15-37-16-9-24)29-25-18-27(34-26(25)7-10-33-29)20-1-3-21(4-2-20)30(36)35-13-11-32-12-14-35/h1-7,10,17-18,24,32,34H,8-9,11-16H2
InChIKeyWIFRWGBRPSTHNY-UHFFFAOYSA-N
XLogP4.37
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (CID 118551891) is 2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is N#Cc1cc(-c2nccc3[nH]c(-c4ccc(C(=O)N5CCNCC5)cc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
The InChIKey is WIFRWGBRPSTHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3/c31-19-23-17-22(5-6-28(23)38-24-8-15-37-16-9-24)29-25-18-27(34-26(25)7-10-33-29)20-1-3-21(4-2-20)30(36)35-13-11-32-12-14-35/h1-7,10,17-18,24,32,34H,8-9,11-16H2.
What are the key properties of 2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile has a molecular weight of 507.59 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 118551891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).