4-chloro-5-[3-[[3,3-dimethyl-2-[[2-[4-[2-oxo-1-(1-oxopentan-2-yl)benzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carbaldehyde;methanol;N-methylformamide

C54H63ClN6O9S2 — CID 176988311

About 4-chloro-5-[3-[[3,3-dimethyl-2-[[2-[4-[2-oxo-1-(1-oxopentan-2-yl)benzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carbaldehyde;methanol;N-methylformamide

4-chloro-5-[3-[[3,3-dimethyl-2-[[2-[4-[2-oxo-1-(1-oxopentan-2-yl)benzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carbaldehyde;methanol;N-methylformamide (PubChem CID 176988311) has the molecular formula C54H63ClN6O9S2 and a molecular weight of 1039.72 g/mol. Its IUPAC name is 4-chloro-5-[3-[[3,3-dimethyl-2-[[2-[4-[2-oxo-1-(1-oxopentan-2-yl)benzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carbaldehyde;methanol;N-methylformamide.

Molecular Properties

• Compound Name: 4-chloro-5-[3-[[3,3-dimethyl-2-[[2-[4-[2-oxo-1-(1-oxopentan-2-yl)benzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carbaldehyde;methanol;N-methylformamide
• PubChem CID: 176988311
• Molecular Formula: C54H63ClN6O9S2
• Molecular Weight: 1039.72 g/mol
• Exact Mass: 1038.38
• IUPAC Name: 4-chloro-5-[3-[[3,3-dimethyl-2-[[2-[4-[2-oxo-1-(1-oxopentan-2-yl)benzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carbaldehyde;methanol;N-methylformamide
• SMILES: CCCC(C=O)N1C(=O)c2cccc3c(C4CCN(c5nc6cc(CSN7C8CC(Nc9cccc(-c%10sc(C=O)c(OCC=O)c%10Cl)c9)C(C8)C7(C)C)ccc6o5)CC4)ccc1c23.CNC=O.CO.CO
• InChI: InChI=1S/C50H50ClN5O6S2.C2H5NO.2CH4O/c1-4-7-33(26-58)55-41-14-13-35(36-10-6-11-37(44(36)41)48(55)60)30-16-18-54(19-17-30)49-53-40-22-29(12-15-42(40)62-49)28-63-56-34-24-38(50(56,2)3)39(25-34)52-32-9-5-8-31(23-32)47-45(51)46(61-21-20-57)43(27-59)64-47;1-3-2-4;2*1-2/h5-6,8-15,20,22-23,26-27,30,33-34,38-39,52H,4,7,16-19,21,24-25,28H2,1-3H3;2H,1H3,(H,3,4);2*2H,1H3
• InChIKey: PYNZHHHJHVFFPS-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 194.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.72
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[3-[[3,3-dimethyl-2-[[2-[4-[2-oxo-1-(1-oxopentan-2-yl)benzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carbaldehyde;methanol;N-methylformamide?

The IUPAC name of 4-chloro-5-[3-[[3,3-dimethyl-2-[[2-[4-[2-oxo-1-(1-oxopentan-2-yl)benzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carbaldehyde;methanol;N-methylformamide (CID 176988311) is 4-chloro-5-[3-[[3,3-dimethyl-2-[[2-[4-[2-oxo-1-(1-oxopentan-2-yl)benzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carbaldehyde;methanol;N-methylformamide.

What is the SMILES notation for 4-chloro-5-[3-[[3,3-dimethyl-2-[[2-[4-[2-oxo-1-(1-oxopentan-2-yl)benzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carbaldehyde;methanol;N-methylformamide?

The canonical SMILES for 4-chloro-5-[3-[[3,3-dimethyl-2-[[2-[4-[2-oxo-1-(1-oxopentan-2-yl)benzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carbaldehyde;methanol;N-methylformamide is CCCC(C=O)N1C(=O)c2cccc3c(C4CCN(c5nc6cc(CSN7C8CC(Nc9cccc(-c%10sc(C=O)c(OCC=O)c%10Cl)c9)C(C8)C7(C)C)ccc6o5)CC4)ccc1c23.CNC=O.CO.CO.

What is the InChIKey of 4-chloro-5-[3-[[3,3-dimethyl-2-[[2-[4-[2-oxo-1-(1-oxopentan-2-yl)benzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carbaldehyde;methanol;N-methylformamide?

The InChIKey is PYNZHHHJHVFFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50ClN5O6S2.C2H5NO.2CH4O/c1-4-7-33(26-58)55-41-14-13-35(36-10-6-11-37(44(36)41)48(55)60)30-16-18-54(19-17-30)49-53-40-22-29(12-15-42(40)62-49)28-63-56-34-24-38(50(56,2)3)39(25-34)52-32-9-5-8-31(23-32)47-45(51)46(61-21-20-57)43(27-59)64-47;1-3-2-4;2*1-2/h5-6,8-15,20,22-23,26-27,30,33-34,38-39,52H,4,7,16-19,21,24-25,28H2,1-3H3;2H,1H3,(H,3,4);2*2H,1H3.

What are the key properties of 4-chloro-5-[3-[[3,3-dimethyl-2-[[2-[4-[2-oxo-1-(1-oxopentan-2-yl)benzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carbaldehyde;methanol;N-methylformamide?

4-chloro-5-[3-[[3,3-dimethyl-2-[[2-[4-[2-oxo-1-(1-oxopentan-2-yl)benzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carbaldehyde;methanol;N-methylformamide has a molecular weight of 1039.72 g/mol, XLogP of 9.55, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[3-[[3,3-dimethyl-2-[[2-[4-[2-oxo-1-(1-oxopentan-2-yl)benzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carbaldehyde;methanol;N-methylformamide is sourced from PubChem (CID 176988311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).