N-[3-(hydroxymethyl)-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxamide

C28H28N6O2 — CID 90008755

About N-[3-(hydroxymethyl)-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxamide

N-[3-(hydroxymethyl)-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 90008755) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(hydroxymethyl)-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxamide
• PubChem CID: 90008755
• Molecular Formula: C28H28N6O2
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.23
• IUPAC Name: N-[3-(hydroxymethyl)-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxamide
• SMILES: CN1CC=C(c2cc3c(-c4ccnc(NC(=O)N5Cc6ccccc6C5)c4CO)ccnc3[nH]2)CC1
• InChI: InChI=1S/C28H28N6O2/c1-33-12-8-18(9-13-33)25-14-23-21(6-10-29-26(23)31-25)22-7-11-30-27(24(22)17-35)32-28(36)34-15-19-4-2-3-5-20(19)16-34/h2-8,10-11,14,35H,9,12-13,15-17H2,1H3,(H,29,31)(H,30,32,36)
• InChIKey: FAYNXMDPKCQAAS-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 97.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxamide?

The IUPAC name of N-[3-(hydroxymethyl)-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxamide (CID 90008755) is N-[3-(hydroxymethyl)-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxamide.

What is the SMILES notation for N-[3-(hydroxymethyl)-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxamide?

The canonical SMILES for N-[3-(hydroxymethyl)-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxamide is CN1CC=C(c2cc3c(-c4ccnc(NC(=O)N5Cc6ccccc6C5)c4CO)ccnc3[nH]2)CC1.

What is the InChIKey of N-[3-(hydroxymethyl)-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxamide?

The InChIKey is FAYNXMDPKCQAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-33-12-8-18(9-13-33)25-14-23-21(6-10-29-26(23)31-25)22-7-11-30-27(24(22)17-35)32-28(36)34-15-19-4-2-3-5-20(19)16-34/h2-8,10-11,14,35H,9,12-13,15-17H2,1H3,(H,29,31)(H,30,32,36).

What are the key properties of N-[3-(hydroxymethyl)-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxamide?

N-[3-(hydroxymethyl)-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 480.57 g/mol, XLogP of 4.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(hydroxymethyl)-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 90008755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).