N-[[6-[2-(4-cyanophenyl)acetyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

C25H25N5O2 — CID 90012764

IUPACN-[[6-[2-(4-cyanophenyl)acetyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESN#Cc1ccc(CC(=O)N2CCC3(CC2)CC3CNC(=O)c2cc3cnccc3[nH]2)cc1
InChIInChI=1S/C25H25N5O2/c26-14-18-3-1-17(2-4-18)11-23(31)30-9-6-25(7-10-30)13-20(25)16-28-24(32)22-12-19-15-27-8-5-21(19)29-22/h1-5,8,12,15,20,29H,6-7,9-11,13,16H2,(H,28,32)
InChIKeyQMDRTJGXSRWDKM-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.04
Rot. Bonds5

About N-[[6-[2-(4-cyanophenyl)acetyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

N-[[6-[2-(4-cyanophenyl)acetyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (PubChem CID 90012764) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is N-[[6-[2-(4-cyanophenyl)acetyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[6-[2-(4-cyanophenyl)acetyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
PubChem CID90012764
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC NameN-[[6-[2-(4-cyanophenyl)acetyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESN#Cc1ccc(CC(=O)N2CCC3(CC2)CC3CNC(=O)c2cc3cnccc3[nH]2)cc1
InChIInChI=1S/C25H25N5O2/c26-14-18-3-1-17(2-4-18)11-23(31)30-9-6-25(7-10-30)13-20(25)16-28-24(32)22-12-19-15-27-8-5-21(19)29-22/h1-5,8,12,15,20,29H,6-7,9-11,13,16H2,(H,28,32)
InChIKeyQMDRTJGXSRWDKM-UHFFFAOYSA-N
XLogP3.04
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[2-(4-cyanophenyl)acetyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The IUPAC name of N-[[6-[2-(4-cyanophenyl)acetyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (CID 90012764) is N-[[6-[2-(4-cyanophenyl)acetyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[[6-[2-(4-cyanophenyl)acetyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for N-[[6-[2-(4-cyanophenyl)acetyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is N#Cc1ccc(CC(=O)N2CCC3(CC2)CC3CNC(=O)c2cc3cnccc3[nH]2)cc1.
What is the InChIKey of N-[[6-[2-(4-cyanophenyl)acetyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The InChIKey is QMDRTJGXSRWDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c26-14-18-3-1-17(2-4-18)11-23(31)30-9-6-25(7-10-30)13-20(25)16-28-24(32)22-12-19-15-27-8-5-21(19)29-22/h1-5,8,12,15,20,29H,6-7,9-11,13,16H2,(H,28,32).
What are the key properties of N-[[6-[2-(4-cyanophenyl)acetyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
N-[[6-[2-(4-cyanophenyl)acetyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[2-(4-cyanophenyl)acetyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 90012764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).