(1R,6S,8R)-3-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[4.2.0]octane-8-carboxamide

C23H28N6O2 — CID 169420212

IUPAC(1R,6S,8R)-3-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[4.2.0]octane-8-carboxamide
SMILESCc1cccn2c(CC(=O)N3CC[C@@H]4C[C@@H](C(=O)NCc5cnn(C)c5)[C@@H]4C3)cnc12
InChIInChI=1S/C23H28N6O2/c1-15-4-3-6-29-18(12-24-22(15)29)9-21(30)28-7-5-17-8-19(20(17)14-28)23(31)25-10-16-11-26-27(2)13-16/h3-4,6,11-13,17,19-20H,5,7-10,14H2,1-2H3,(H,25,31)/t17-,19-,20-/m1/s1
InChIKeyZRALHTYAOZTNNA-MISYRCLQSA-N
MW420.52 g/mol
LogP1.72
Rot. Bonds5

About (1R,6S,8R)-3-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[4.2.0]octane-8-carboxamide

(1R,6S,8R)-3-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[4.2.0]octane-8-carboxamide (PubChem CID 169420212) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is (1R,6S,8R)-3-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[4.2.0]octane-8-carboxamide.

Molecular Properties

Compound Name(1R,6S,8R)-3-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[4.2.0]octane-8-carboxamide
PubChem CID169420212
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name(1R,6S,8R)-3-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[4.2.0]octane-8-carboxamide
SMILESCc1cccn2c(CC(=O)N3CC[C@@H]4C[C@@H](C(=O)NCc5cnn(C)c5)[C@@H]4C3)cnc12
InChIInChI=1S/C23H28N6O2/c1-15-4-3-6-29-18(12-24-22(15)29)9-21(30)28-7-5-17-8-19(20(17)14-28)23(31)25-10-16-11-26-27(2)13-16/h3-4,6,11-13,17,19-20H,5,7-10,14H2,1-2H3,(H,25,31)/t17-,19-,20-/m1/s1
InChIKeyZRALHTYAOZTNNA-MISYRCLQSA-N
XLogP1.72
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,6S,8R)-3-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[4.2.0]octane-8-carboxamide?
The IUPAC name of (1R,6S,8R)-3-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[4.2.0]octane-8-carboxamide (CID 169420212) is (1R,6S,8R)-3-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[4.2.0]octane-8-carboxamide.
What is the SMILES notation for (1R,6S,8R)-3-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[4.2.0]octane-8-carboxamide?
The canonical SMILES for (1R,6S,8R)-3-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[4.2.0]octane-8-carboxamide is Cc1cccn2c(CC(=O)N3CC[C@@H]4C[C@@H](C(=O)NCc5cnn(C)c5)[C@@H]4C3)cnc12.
What is the InChIKey of (1R,6S,8R)-3-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[4.2.0]octane-8-carboxamide?
The InChIKey is ZRALHTYAOZTNNA-MISYRCLQSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-15-4-3-6-29-18(12-24-22(15)29)9-21(30)28-7-5-17-8-19(20(17)14-28)23(31)25-10-16-11-26-27(2)13-16/h3-4,6,11-13,17,19-20H,5,7-10,14H2,1-2H3,(H,25,31)/t17-,19-,20-/m1/s1.
What are the key properties of (1R,6S,8R)-3-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[4.2.0]octane-8-carboxamide?
(1R,6S,8R)-3-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[4.2.0]octane-8-carboxamide has a molecular weight of 420.52 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,8R)-3-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[4.2.0]octane-8-carboxamide is sourced from PubChem (CID 169420212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).