(4R)-4-cyano-N-[[6-(2-methoxy-3-pyridinyl)cinnolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide

C27H23N5O3 — CID 168723505

About (4R)-4-cyano-N-[[6-(2-methoxy-3-pyridinyl)cinnolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide

(4R)-4-cyano-N-[[6-(2-methoxy-3-pyridinyl)cinnolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide (PubChem CID 168723505) has the molecular formula C27H23N5O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is (4R)-4-cyano-N-[[6-(2-methoxy-3-pyridinyl)cinnolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-cyano-N-[[6-(2-methoxy-3-pyridinyl)cinnolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
• PubChem CID: 168723505
• Molecular Formula: C27H23N5O3
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.18
• IUPAC Name: (4R)-4-cyano-N-[[6-(2-methoxy-3-pyridinyl)cinnolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
• SMILES: COc1ncccc1-c1ccc2nnc(CNC(=O)c3ccc4c(c3)[C@](C)(C#N)COC4)cc2c1
• InChI: InChI=1S/C27H23N5O3/c1-27(15-28)16-35-14-19-6-5-18(12-23(19)27)25(33)30-13-21-11-20-10-17(7-8-24(20)32-31-21)22-4-3-9-29-26(22)34-2/h3-12H,13-14,16H2,1-2H3,(H,30,33)/t27-/m1/s1
• InChIKey: DWNSHTMIHGPOKL-HHHXNRCGSA-N
• XLogP: 3.94
• TPSA: 110.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-4-cyano-N-[[6-(2-methoxy-3-pyridinyl)cinnolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide?

The IUPAC name of (4R)-4-cyano-N-[[6-(2-methoxy-3-pyridinyl)cinnolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide (CID 168723505) is (4R)-4-cyano-N-[[6-(2-methoxy-3-pyridinyl)cinnolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide.

What is the SMILES notation for (4R)-4-cyano-N-[[6-(2-methoxy-3-pyridinyl)cinnolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide?

The canonical SMILES for (4R)-4-cyano-N-[[6-(2-methoxy-3-pyridinyl)cinnolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide is COc1ncccc1-c1ccc2nnc(CNC(=O)c3ccc4c(c3)[C@](C)(C#N)COC4)cc2c1.

What is the InChIKey of (4R)-4-cyano-N-[[6-(2-methoxy-3-pyridinyl)cinnolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide?

The InChIKey is DWNSHTMIHGPOKL-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H23N5O3/c1-27(15-28)16-35-14-19-6-5-18(12-23(19)27)25(33)30-13-21-11-20-10-17(7-8-24(20)32-31-21)22-4-3-9-29-26(22)34-2/h3-12H,13-14,16H2,1-2H3,(H,30,33)/t27-/m1/s1.

What are the key properties of (4R)-4-cyano-N-[[6-(2-methoxy-3-pyridinyl)cinnolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide?

(4R)-4-cyano-N-[[6-(2-methoxy-3-pyridinyl)cinnolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide has a molecular weight of 465.51 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-cyano-N-[[6-(2-methoxy-3-pyridinyl)cinnolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 168723505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).