3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide

C43H46IN5O8S — CID 89273047

About 3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide

3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide (PubChem CID 89273047) has the molecular formula C43H46IN5O8S and a molecular weight of 919.84 g/mol. Its IUPAC name is 3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide
• PubChem CID: 89273047
• Molecular Formula: C43H46IN5O8S
• Molecular Weight: 919.84 g/mol
• Exact Mass: 919.21
• IUPAC Name: 3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide
• SMILES: COc1ccc(C(=O)COc2cc(C(=O)N3CCCCC3)ccc2NC(=O)CCN(CCNc2cc(C)nc3ccc(I)cc23)S(=O)(=O)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C43H46IN5O8S/c1-29-25-39(36-27-32(44)10-18-37(36)46-29)45-20-24-49(58(53,54)35-15-13-34(56-3)14-16-35)23-19-42(51)47-38-17-9-31(43(52)48-21-5-4-6-22-48)26-41(38)57-28-40(50)30-7-11-33(55-2)12-8-30/h7-18,25-27H,4-6,19-24,28H2,1-3H3,(H,45,46)(H,47,51)
• InChIKey: LHNCDGGXNXYGTB-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 156.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.84
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide?

The IUPAC name of 3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide (CID 89273047) is 3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide.

What is the SMILES notation for 3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide?

The canonical SMILES for 3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide is COc1ccc(C(=O)COc2cc(C(=O)N3CCCCC3)ccc2NC(=O)CCN(CCNc2cc(C)nc3ccc(I)cc23)S(=O)(=O)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide?

The InChIKey is LHNCDGGXNXYGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46IN5O8S/c1-29-25-39(36-27-32(44)10-18-37(36)46-29)45-20-24-49(58(53,54)35-15-13-34(56-3)14-16-35)23-19-42(51)47-38-17-9-31(43(52)48-21-5-4-6-22-48)26-41(38)57-28-40(50)30-7-11-33(55-2)12-8-30/h7-18,25-27H,4-6,19-24,28H2,1-3H3,(H,45,46)(H,47,51).

What are the key properties of 3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide?

3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide has a molecular weight of 919.84 g/mol, XLogP of 7.18, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide is sourced from PubChem (CID 89273047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).