1-[5-[3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]-N,N-dimethylmethanamine

C31H39N7O — CID 170062809

IUPAC1-[5-[3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]-N,N-dimethylmethanamine
SMILESCCN1CCC(n2cc(-c3c[nH]c4ncc(-c5ccc(N6CC7CC(C6)O7)c(CN(C)C)c5)cc34)cn2)CC1
InChIInChI=1S/C31H39N7O/c1-4-36-9-7-25(8-10-36)38-18-24(15-34-38)29-16-33-31-28(29)12-22(14-32-31)21-5-6-30(23(11-21)17-35(2)3)37-19-26-13-27(20-37)39-26/h5-6,11-12,14-16,18,25-27H,4,7-10,13,17,19-20H2,1-3H3,(H,32,33)
InChIKeyCPCLRNOPZJLGJN-UHFFFAOYSA-N
MW525.70 g/mol
LogP4.79
Rot. Bonds7

About 1-[5-[3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]-N,N-dimethylmethanamine

1-[5-[3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]-N,N-dimethylmethanamine (PubChem CID 170062809) has the molecular formula C31H39N7O and a molecular weight of 525.70 g/mol. Its IUPAC name is 1-[5-[3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-[3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]-N,N-dimethylmethanamine
PubChem CID170062809
Molecular FormulaC31H39N7O
Molecular Weight525.70 g/mol
Exact Mass525.32
IUPAC Name1-[5-[3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]-N,N-dimethylmethanamine
SMILESCCN1CCC(n2cc(-c3c[nH]c4ncc(-c5ccc(N6CC7CC(C6)O7)c(CN(C)C)c5)cc34)cn2)CC1
InChIInChI=1S/C31H39N7O/c1-4-36-9-7-25(8-10-36)38-18-24(15-34-38)29-16-33-31-28(29)12-22(14-32-31)21-5-6-30(23(11-21)17-35(2)3)37-19-26-13-27(20-37)39-26/h5-6,11-12,14-16,18,25-27H,4,7-10,13,17,19-20H2,1-3H3,(H,32,33)
InChIKeyCPCLRNOPZJLGJN-UHFFFAOYSA-N
XLogP4.79
TPSA65.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.70
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[5-[3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]-N,N-dimethylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-[3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]-N,N-dimethylmethanamine (CID 170062809) is 1-[5-[3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-[3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-[3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]-N,N-dimethylmethanamine is CCN1CCC(n2cc(-c3c[nH]c4ncc(-c5ccc(N6CC7CC(C6)O7)c(CN(C)C)c5)cc34)cn2)CC1.
What is the InChIKey of 1-[5-[3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]-N,N-dimethylmethanamine?
The InChIKey is CPCLRNOPZJLGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O/c1-4-36-9-7-25(8-10-36)38-18-24(15-34-38)29-16-33-31-28(29)12-22(14-32-31)21-5-6-30(23(11-21)17-35(2)3)37-19-26-13-27(20-37)39-26/h5-6,11-12,14-16,18,25-27H,4,7-10,13,17,19-20H2,1-3H3,(H,32,33).
What are the key properties of 1-[5-[3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]-N,N-dimethylmethanamine?
1-[5-[3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]-N,N-dimethylmethanamine has a molecular weight of 525.70 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 170062809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).