7-[[3-[3-[7-[[5-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyrazin-7-ium-7-yl]-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one

C53H55N16O3+ — CID 156651887

About 7-[[3-[3-[7-[[5-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyrazin-7-ium-7-yl]-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one

7-[[3-[3-[7-[[5-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyrazin-7-ium-7-yl]-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one (PubChem CID 156651887) has the molecular formula C53H55N16O3+ and a molecular weight of 964.13 g/mol. Its IUPAC name is 7-[[3-[3-[7-[[5-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyrazin-7-ium-7-yl]-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

• Compound Name: 7-[[3-[3-[7-[[5-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyrazin-7-ium-7-yl]-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
• PubChem CID: 156651887
• Molecular Formula: C53H55N16O3+
• Molecular Weight: 964.13 g/mol
• Exact Mass: 963.46
• IUPAC Name: 7-[[3-[3-[7-[[5-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyrazin-7-ium-7-yl]-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
• SMILES: CN1CCN(CC2(O)CCN(c3ccc(Nc4ccc(-c5cnc6c[n+](-c7cc8c(nc7Nc7cnc(-c9ccnc%10c9ccn%10C)c9c7C(=O)NC9)CNCC8)ccn56)c5c4C(=O)NC5)nc3)CC2)CC1
• InChI: InChI=1S/C53H54N16O3/c1-64-17-19-66(20-18-64)31-53(72)10-15-67(16-11-53)33-3-6-44(56-24-33)61-39-5-4-34(37-25-59-51(70)46(37)39)43-29-57-45-30-68(21-22-69(43)45)42-23-32-7-12-54-27-40(32)62-49(42)63-41-28-58-48(38-26-60-52(71)47(38)41)35-8-13-55-50-36(35)9-14-65(50)2/h3-6,8-9,13-14,21-24,28-30,54,72H,7,10-12,15-20,25-27,31H2,1-2H3,(H3,55,59,60,62,63,70,71)/p+1
• InChIKey: RVCZFOYEIPKVKQ-UHFFFAOYSA-O
• XLogP: 4.22
• TPSA: 201.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.13
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[3-[3-[7-[[5-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyrazin-7-ium-7-yl]-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?

The IUPAC name of 7-[[3-[3-[7-[[5-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyrazin-7-ium-7-yl]-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one (CID 156651887) is 7-[[3-[3-[7-[[5-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyrazin-7-ium-7-yl]-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one.

What is the SMILES notation for 7-[[3-[3-[7-[[5-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyrazin-7-ium-7-yl]-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?

The canonical SMILES for 7-[[3-[3-[7-[[5-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyrazin-7-ium-7-yl]-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one is CN1CCN(CC2(O)CCN(c3ccc(Nc4ccc(-c5cnc6c[n+](-c7cc8c(nc7Nc7cnc(-c9ccnc%10c9ccn%10C)c9c7C(=O)NC9)CNCC8)ccn56)c5c4C(=O)NC5)nc3)CC2)CC1.

What is the InChIKey of 7-[[3-[3-[7-[[5-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyrazin-7-ium-7-yl]-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?

The InChIKey is RVCZFOYEIPKVKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H54N16O3/c1-64-17-19-66(20-18-64)31-53(72)10-15-67(16-11-53)33-3-6-44(56-24-33)61-39-5-4-34(37-25-59-51(70)46(37)39)43-29-57-45-30-68(21-22-69(43)45)42-23-32-7-12-54-27-40(32)62-49(42)63-41-28-58-48(38-26-60-52(71)47(38)41)35-8-13-55-50-36(35)9-14-65(50)2/h3-6,8-9,13-14,21-24,28-30,54,72H,7,10-12,15-20,25-27,31H2,1-2H3,(H3,55,59,60,62,63,70,71)/p+1.

What are the key properties of 7-[[3-[3-[7-[[5-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyrazin-7-ium-7-yl]-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?

7-[[3-[3-[7-[[5-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyrazin-7-ium-7-yl]-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one has a molecular weight of 964.13 g/mol, XLogP of 4.22, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[3-[3-[7-[[5-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyrazin-7-ium-7-yl]-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 156651887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).