4-[[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C24H29N5O2 — CID 155757128

IUPAC4-[[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2[nH]ccc2c1NC1CC2CCC(C1)N2Cc1ccc(OC)cc1
InChIInChI=1S/C24H29N5O2/c1-25-24(30)21-13-27-23-20(9-10-26-23)22(21)28-16-11-17-5-6-18(12-16)29(17)14-15-3-7-19(31-2)8-4-15/h3-4,7-10,13,16-18H,5-6,11-12,14H2,1-2H3,(H,25,30)(H2,26,27,28)
InChIKeyNSABBKKGHHQDOK-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.54
Rot. Bonds6

About 4-[[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

4-[[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 155757128) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-[[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID155757128
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name4-[[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2[nH]ccc2c1NC1CC2CCC(C1)N2Cc1ccc(OC)cc1
InChIInChI=1S/C24H29N5O2/c1-25-24(30)21-13-27-23-20(9-10-26-23)22(21)28-16-11-17-5-6-18(12-16)29(17)14-15-3-7-19(31-2)8-4-15/h3-4,7-10,13,16-18H,5-6,11-12,14H2,1-2H3,(H,25,30)(H2,26,27,28)
InChIKeyNSABBKKGHHQDOK-UHFFFAOYSA-N
XLogP3.54
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-[[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 155757128) is 4-[[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CNC(=O)c1cnc2[nH]ccc2c1NC1CC2CCC(C1)N2Cc1ccc(OC)cc1.
What is the InChIKey of 4-[[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is NSABBKKGHHQDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-25-24(30)21-13-27-23-20(9-10-26-23)22(21)28-16-11-17-5-6-18(12-16)29(17)14-15-3-7-19(31-2)8-4-15/h3-4,7-10,13,16-18H,5-6,11-12,14H2,1-2H3,(H,25,30)(H2,26,27,28).
What are the key properties of 4-[[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
4-[[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 419.53 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 155757128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).