1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-N-[11-[[2-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]oxyacetyl]amino]undecyl]piperidine-4-carboxamide

C55H74ClN9O8 — CID 167058905

About 1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-N-[11-[[2-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]oxyacetyl]amino]undecyl]piperidine-4-carboxamide

1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-N-[11-[[2-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]oxyacetyl]amino]undecyl]piperidine-4-carboxamide (PubChem CID 167058905) has the molecular formula C55H74ClN9O8 and a molecular weight of 1024.70 g/mol. Its IUPAC name is 1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-N-[11-[[2-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]oxyacetyl]amino]undecyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-N-[11-[[2-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]oxyacetyl]amino]undecyl]piperidine-4-carboxamide
• PubChem CID: 167058905
• Molecular Formula: C55H74ClN9O8
• Molecular Weight: 1024.70 g/mol
• Exact Mass: 1023.53
• IUPAC Name: 1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-N-[11-[[2-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]oxyacetyl]amino]undecyl]piperidine-4-carboxamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)NCCCCCCCCCCCNC(=O)CO/N=C5\CCC6C7CCc8cc(O)ccc8C7CCC56C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O
• InChI: InChI=1S/C55H74ClN9O8/c1-55-23-20-41-40-17-15-39(66)29-36(40)14-16-42(41)43(55)18-19-47(55)63-73-34-49(68)58-24-12-10-8-6-5-7-9-11-13-25-59-52(69)35-21-26-65(27-22-35)54-60-32-44(56)51(62-54)61-38-28-37-30-46(72-33-48(67)57-2)53(70)64(3)50(37)45(31-38)71-4/h15,17,28-32,35,41-43,66H,5-14,16,18-27,33-34H2,1-4H3,(H,57,67)(H,58,68)(H,59,69)(H,60,61,62)/b63-47+
• InChIKey: UXQMYUBNHMNQTO-CWJRSDQNSA-N
• XLogP: 8.45
• TPSA: 210.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.70
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-N-[11-[[2-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]oxyacetyl]amino]undecyl]piperidine-4-carboxamide?

The IUPAC name of 1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-N-[11-[[2-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]oxyacetyl]amino]undecyl]piperidine-4-carboxamide (CID 167058905) is 1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-N-[11-[[2-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]oxyacetyl]amino]undecyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-N-[11-[[2-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]oxyacetyl]amino]undecyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-N-[11-[[2-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]oxyacetyl]amino]undecyl]piperidine-4-carboxamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)NCCCCCCCCCCCNC(=O)CO/N=C5\CCC6C7CCc8cc(O)ccc8C7CCC56C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O.

What is the InChIKey of 1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-N-[11-[[2-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]oxyacetyl]amino]undecyl]piperidine-4-carboxamide?

The InChIKey is UXQMYUBNHMNQTO-CWJRSDQNSA-N. The full InChI is InChI=1S/C55H74ClN9O8/c1-55-23-20-41-40-17-15-39(66)29-36(40)14-16-42(41)43(55)18-19-47(55)63-73-34-49(68)58-24-12-10-8-6-5-7-9-11-13-25-59-52(69)35-21-26-65(27-22-35)54-60-32-44(56)51(62-54)61-38-28-37-30-46(72-33-48(67)57-2)53(70)64(3)50(37)45(31-38)71-4/h15,17,28-32,35,41-43,66H,5-14,16,18-27,33-34H2,1-4H3,(H,57,67)(H,58,68)(H,59,69)(H,60,61,62)/b63-47+.

What are the key properties of 1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-N-[11-[[2-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]oxyacetyl]amino]undecyl]piperidine-4-carboxamide?

1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-N-[11-[[2-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]oxyacetyl]amino]undecyl]piperidine-4-carboxamide has a molecular weight of 1024.70 g/mol, XLogP of 8.45, 23 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-N-[11-[[2-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]oxyacetyl]amino]undecyl]piperidine-4-carboxamide is sourced from PubChem (CID 167058905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).