(4R)-4-cyano-N-[[2-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide

C30H29N7O3 — CID 168723733

About (4R)-4-cyano-N-[[2-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide

(4R)-4-cyano-N-[[2-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide (PubChem CID 168723733) has the molecular formula C30H29N7O3 and a molecular weight of 535.61 g/mol. Its IUPAC name is (4R)-4-cyano-N-[[2-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-cyano-N-[[2-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
• PubChem CID: 168723733
• Molecular Formula: C30H29N7O3
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.23
• IUPAC Name: (4R)-4-cyano-N-[[2-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
• SMILES: COC1CCN(c2nccc(-c3ccc4cnc(CNC(=O)c5ccc6c(c5)[C@](C)(C#N)COC6)cc4n3)n2)C1
• InChI: InChI=1S/C30H29N7O3/c1-30(17-31)18-40-16-21-4-3-19(11-24(21)30)28(38)34-14-22-12-27-20(13-33-22)5-6-25(35-27)26-7-9-32-29(36-26)37-10-8-23(15-37)39-2/h3-7,9,11-13,23H,8,10,14-16,18H2,1-2H3,(H,34,38)/t23?,30-/m1/s1
• InChIKey: HILIYHQAFWAKQH-JSTCWRMYSA-N
• XLogP: 3.55
• TPSA: 126.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4R)-4-cyano-N-[[2-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide?

The IUPAC name of (4R)-4-cyano-N-[[2-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide (CID 168723733) is (4R)-4-cyano-N-[[2-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide.

What is the SMILES notation for (4R)-4-cyano-N-[[2-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide?

The canonical SMILES for (4R)-4-cyano-N-[[2-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide is COC1CCN(c2nccc(-c3ccc4cnc(CNC(=O)c5ccc6c(c5)[C@](C)(C#N)COC6)cc4n3)n2)C1.

What is the InChIKey of (4R)-4-cyano-N-[[2-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide?

The InChIKey is HILIYHQAFWAKQH-JSTCWRMYSA-N. The full InChI is InChI=1S/C30H29N7O3/c1-30(17-31)18-40-16-21-4-3-19(11-24(21)30)28(38)34-14-22-12-27-20(13-33-22)5-6-25(35-27)26-7-9-32-29(36-26)37-10-8-23(15-37)39-2/h3-7,9,11-13,23H,8,10,14-16,18H2,1-2H3,(H,34,38)/t23?,30-/m1/s1.

What are the key properties of (4R)-4-cyano-N-[[2-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide?

(4R)-4-cyano-N-[[2-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide has a molecular weight of 535.61 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-cyano-N-[[2-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 168723733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).