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

C50H64ClN9O10 — CID 167059030

About 1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-N-[2-[2-[2-[[2-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[[2-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]piperidine-4-carboxamide (PubChem CID 167059030) has the molecular formula C50H64ClN9O10 and a molecular weight of 986.57 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-[2-[2-[2-[[2-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[[2-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]piperidine-4-carboxamide
• PubChem CID: 167059030
• Molecular Formula: C50H64ClN9O10
• Molecular Weight: 986.57 g/mol
• Exact Mass: 985.45
• IUPAC Name: 1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-N-[2-[2-[2-[[2-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]piperidine-4-carboxamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)NCCOCCOCCNC(=O)CO/N=C5\CCC6C7CCc8cc(O)ccc8C7CCC56C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O
• InChI: InChI=1S/C50H64ClN9O10/c1-50-14-11-36-35-8-6-34(61)24-31(35)5-7-37(36)38(50)9-10-42(50)58-70-29-44(63)53-15-19-67-21-22-68-20-16-54-47(64)30-12-17-60(18-13-30)49-55-27-39(51)46(57-49)56-33-23-32-25-41(69-28-43(62)52-2)48(65)59(3)45(32)40(26-33)66-4/h6,8,23-27,30,36-38,61H,5,7,9-22,28-29H2,1-4H3,(H,52,62)(H,53,63)(H,54,64)(H,55,56,57)/b58-42+
• InChIKey: MBBTYFLNRCKVLO-AWJNRWJWSA-N
• XLogP: 4.98
• TPSA: 229.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.57
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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-[2-[2-[2-[[2-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[[2-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]piperidine-4-carboxamide (CID 167059030) is 1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-N-[2-[2-[2-[[2-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[[2-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[[2-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]piperidine-4-carboxamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)NCCOCCOCCNC(=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-[2-[2-[2-[[2-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]piperidine-4-carboxamide?

The InChIKey is MBBTYFLNRCKVLO-AWJNRWJWSA-N. The full InChI is InChI=1S/C50H64ClN9O10/c1-50-14-11-36-35-8-6-34(61)24-31(35)5-7-37(36)38(50)9-10-42(50)58-70-29-44(63)53-15-19-67-21-22-68-20-16-54-47(64)30-12-17-60(18-13-30)49-55-27-39(51)46(57-49)56-33-23-32-25-41(69-28-43(62)52-2)48(65)59(3)45(32)40(26-33)66-4/h6,8,23-27,30,36-38,61H,5,7,9-22,28-29H2,1-4H3,(H,52,62)(H,53,63)(H,54,64)(H,55,56,57)/b58-42+.

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-[2-[2-[2-[[2-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[[2-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]piperidine-4-carboxamide has a molecular weight of 986.57 g/mol, XLogP of 4.98, 20 rotatable bonds, 5 hydrogen bond donors, and 16 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-[2-[2-[2-[[2-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 167059030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).