(10R,11aS)-10-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-8,9,10,11,11a,12-hexahydro-6H-isoindolo[4,5-b]quinolizine-1,3-dione

C54H59N11O7 — CID 170929501

About (10R,11aS)-10-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-8,9,10,11,11a,12-hexahydro-6H-isoindolo[4,5-b]quinolizine-1,3-dione

(10R,11aS)-10-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-8,9,10,11,11a,12-hexahydro-6H-isoindolo[4,5-b]quinolizine-1,3-dione (PubChem CID 170929501) has the molecular formula C54H59N11O7 and a molecular weight of 974.14 g/mol. Its IUPAC name is (10R,11aS)-10-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-8,9,10,11,11a,12-hexahydro-6H-isoindolo[4,5-b]quinolizine-1,3-dione.

Molecular Properties

• Compound Name: (10R,11aS)-10-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-8,9,10,11,11a,12-hexahydro-6H-isoindolo[4,5-b]quinolizine-1,3-dione
• PubChem CID: 170929501
• Molecular Formula: C54H59N11O7
• Molecular Weight: 974.14 g/mol
• Exact Mass: 973.46
• IUPAC Name: (10R,11aS)-10-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-8,9,10,11,11a,12-hexahydro-6H-isoindolo[4,5-b]quinolizine-1,3-dione
• SMILES: C[C@H]1CN([C@@H]2CCN3Cc4ccc5c(c4C[C@H]3C2)C(=O)N(C2CCC(=O)NC2=O)C5=O)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
• InChI: InChI=1S/C54H59N11O7/c1-30-26-61(34-12-14-60-28-31-5-7-38-47(39(31)22-36(60)21-34)53(72)65(50(38)69)42-8-10-46(67)58-49(42)68)15-16-62(30)35-6-9-45(56-25-35)57-41-19-33(27-59(4)51(41)70)37-11-13-55-48(40(37)29-66)64-18-17-63-43(52(64)71)20-32-23-54(2,3)24-44(32)63/h5-7,9,11,13,19-20,25,27,30,34,36,42,66H,8,10,12,14-18,21-24,26,28-29H2,1-4H3,(H,56,57)(H,58,67,68)/t30-,34+,36+,42?/m0/s1
• InChIKey: LEVNJQINZWVSFO-IWZVBNIZSA-N
• XLogP: 4.17
• TPSA: 198.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.14
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10R,11aS)-10-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-8,9,10,11,11a,12-hexahydro-6H-isoindolo[4,5-b]quinolizine-1,3-dione?

The IUPAC name of (10R,11aS)-10-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-8,9,10,11,11a,12-hexahydro-6H-isoindolo[4,5-b]quinolizine-1,3-dione (CID 170929501) is (10R,11aS)-10-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-8,9,10,11,11a,12-hexahydro-6H-isoindolo[4,5-b]quinolizine-1,3-dione.

What is the SMILES notation for (10R,11aS)-10-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-8,9,10,11,11a,12-hexahydro-6H-isoindolo[4,5-b]quinolizine-1,3-dione?

The canonical SMILES for (10R,11aS)-10-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-8,9,10,11,11a,12-hexahydro-6H-isoindolo[4,5-b]quinolizine-1,3-dione is C[C@H]1CN([C@@H]2CCN3Cc4ccc5c(c4C[C@H]3C2)C(=O)N(C2CCC(=O)NC2=O)C5=O)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1.

What is the InChIKey of (10R,11aS)-10-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-8,9,10,11,11a,12-hexahydro-6H-isoindolo[4,5-b]quinolizine-1,3-dione?

The InChIKey is LEVNJQINZWVSFO-IWZVBNIZSA-N. The full InChI is InChI=1S/C54H59N11O7/c1-30-26-61(34-12-14-60-28-31-5-7-38-47(39(31)22-36(60)21-34)53(72)65(50(38)69)42-8-10-46(67)58-49(42)68)15-16-62(30)35-6-9-45(56-25-35)57-41-19-33(27-59(4)51(41)70)37-11-13-55-48(40(37)29-66)64-18-17-63-43(52(64)71)20-32-23-54(2,3)24-44(32)63/h5-7,9,11,13,19-20,25,27,30,34,36,42,66H,8,10,12,14-18,21-24,26,28-29H2,1-4H3,(H,56,57)(H,58,67,68)/t30-,34+,36+,42?/m0/s1.

What are the key properties of (10R,11aS)-10-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-8,9,10,11,11a,12-hexahydro-6H-isoindolo[4,5-b]quinolizine-1,3-dione?

(10R,11aS)-10-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-8,9,10,11,11a,12-hexahydro-6H-isoindolo[4,5-b]quinolizine-1,3-dione has a molecular weight of 974.14 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,11aS)-10-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-8,9,10,11,11a,12-hexahydro-6H-isoindolo[4,5-b]quinolizine-1,3-dione is sourced from PubChem (CID 170929501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).