(9S,10aR)-9-[(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-piperidin-3-yl-3,5,7,8,9,10,10a,11-octahydroisoindolo[6,5-b]quinolizin-1-one

C54H65N11O4 — CID 175904502

About (9S,10aR)-9-[(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-piperidin-3-yl-3,5,7,8,9,10,10a,11-octahydroisoindolo[6,5-b]quinolizin-1-one

(9S,10aR)-9-[(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-piperidin-3-yl-3,5,7,8,9,10,10a,11-octahydroisoindolo[6,5-b]quinolizin-1-one (PubChem CID 175904502) has the molecular formula C54H65N11O4 and a molecular weight of 932.19 g/mol. Its IUPAC name is (9S,10aR)-9-[(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-piperidin-3-yl-3,5,7,8,9,10,10a,11-octahydroisoindolo[6,5-b]quinolizin-1-one.

Molecular Properties

• Compound Name: (9S,10aR)-9-[(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-piperidin-3-yl-3,5,7,8,9,10,10a,11-octahydroisoindolo[6,5-b]quinolizin-1-one
• PubChem CID: 175904502
• Molecular Formula: C54H65N11O4
• Molecular Weight: 932.19 g/mol
• Exact Mass: 931.52
• IUPAC Name: (9S,10aR)-9-[(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-piperidin-3-yl-3,5,7,8,9,10,10a,11-octahydroisoindolo[6,5-b]quinolizin-1-one
• SMILES: C[C@H]1CN([C@H]2CCN3Cc4cc5c(cc4C[C@@H]3C2)C(=O)N(C2CCCNC2)C5)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
• InChI: InChI=1S/C54H65N11O4/c1-33-28-61(39-10-13-60-30-36-18-37-31-65(40-6-5-11-55-26-40)51(67)44(37)20-34(36)19-42(60)23-39)14-15-62(33)41-7-8-49(57-27-41)58-46-21-38(29-59(4)52(46)68)43-9-12-56-50(45(43)32-66)64-17-16-63-47(53(64)69)22-35-24-54(2,3)25-48(35)63/h7-9,12,18,20-22,27,29,33,39-40,42,55,66H,5-6,10-11,13-17,19,23-26,28,30-32H2,1-4H3,(H,57,58)/t33-,39-,40?,42+/m0/s1
• InChIKey: AOQQWVCZVIBLEZ-QPWLHDFPSA-N
• XLogP: 5.47
• TPSA: 147.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.19
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (9S,10aR)-9-[(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-piperidin-3-yl-3,5,7,8,9,10,10a,11-octahydroisoindolo[6,5-b]quinolizin-1-one?

The IUPAC name of (9S,10aR)-9-[(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-piperidin-3-yl-3,5,7,8,9,10,10a,11-octahydroisoindolo[6,5-b]quinolizin-1-one (CID 175904502) is (9S,10aR)-9-[(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-piperidin-3-yl-3,5,7,8,9,10,10a,11-octahydroisoindolo[6,5-b]quinolizin-1-one.

What is the SMILES notation for (9S,10aR)-9-[(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-piperidin-3-yl-3,5,7,8,9,10,10a,11-octahydroisoindolo[6,5-b]quinolizin-1-one?

The canonical SMILES for (9S,10aR)-9-[(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-piperidin-3-yl-3,5,7,8,9,10,10a,11-octahydroisoindolo[6,5-b]quinolizin-1-one is C[C@H]1CN([C@H]2CCN3Cc4cc5c(cc4C[C@@H]3C2)C(=O)N(C2CCCNC2)C5)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1.

What is the InChIKey of (9S,10aR)-9-[(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-piperidin-3-yl-3,5,7,8,9,10,10a,11-octahydroisoindolo[6,5-b]quinolizin-1-one?

The InChIKey is AOQQWVCZVIBLEZ-QPWLHDFPSA-N. The full InChI is InChI=1S/C54H65N11O4/c1-33-28-61(39-10-13-60-30-36-18-37-31-65(40-6-5-11-55-26-40)51(67)44(37)20-34(36)19-42(60)23-39)14-15-62(33)41-7-8-49(57-27-41)58-46-21-38(29-59(4)52(46)68)43-9-12-56-50(45(43)32-66)64-17-16-63-47(53(64)69)22-35-24-54(2,3)25-48(35)63/h7-9,12,18,20-22,27,29,33,39-40,42,55,66H,5-6,10-11,13-17,19,23-26,28,30-32H2,1-4H3,(H,57,58)/t33-,39-,40?,42+/m0/s1.

What are the key properties of (9S,10aR)-9-[(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-piperidin-3-yl-3,5,7,8,9,10,10a,11-octahydroisoindolo[6,5-b]quinolizin-1-one?

(9S,10aR)-9-[(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-piperidin-3-yl-3,5,7,8,9,10,10a,11-octahydroisoindolo[6,5-b]quinolizin-1-one has a molecular weight of 932.19 g/mol, XLogP of 5.47, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,10aR)-9-[(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-piperidin-3-yl-3,5,7,8,9,10,10a,11-octahydroisoindolo[6,5-b]quinolizin-1-one is sourced from PubChem (CID 175904502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).