2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C28H30N6O4 — CID 172692654

About 2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 172692654) has the molecular formula C28H30N6O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is 2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 172692654
• Molecular Formula: C28H30N6O4
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.23
• IUPAC Name: 2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
• SMILES: CC1NC(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(C4=NC5(CCOCC5)CO4)cn3)nc21
• InChI: InChI=1S/C28H30N6O4/c1-17-25-19(26(36)30-17)7-8-23(33-25)32-24-13-21(31-22(15-35)18-5-3-2-4-6-18)20(14-29-24)27-34-28(16-38-27)9-11-37-12-10-28/h2-8,13-14,17,22,35H,9-12,15-16H2,1H3,(H,30,36)(H2,29,31,32,33)/t17?,22-/m1/s1
• InChIKey: BWVWVYPUJGZECA-IVAFLUGOSA-N
• XLogP: 3.50
• TPSA: 129.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 172692654) is 2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is CC1NC(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(C4=NC5(CCOCC5)CO4)cn3)nc21.

What is the InChIKey of 2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?

The InChIKey is BWVWVYPUJGZECA-IVAFLUGOSA-N. The full InChI is InChI=1S/C28H30N6O4/c1-17-25-19(26(36)30-17)7-8-23(33-25)32-24-13-21(31-22(15-35)18-5-3-2-4-6-18)20(14-29-24)27-34-28(16-38-27)9-11-37-12-10-28/h2-8,13-14,17,22,35H,9-12,15-16H2,1H3,(H,30,36)(H2,29,31,32,33)/t17?,22-/m1/s1.

What are the key properties of 2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?

2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 514.59 g/mol, XLogP of 3.50, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 172692654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).