1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide

C32H36Cl2N6O5S — CID 18404347

IUPAC1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide
SMILESCc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCCC4C(=O)NCCCN4CCOCC4)c3Cl)c2n1
InChIInChI=1S/C32H36Cl2N6O5S/c1-22-19-27(39-14-11-35-21-39)23-5-2-7-28(31(23)37-22)45-20-24-25(33)8-9-29(30(24)34)46(42,43)40-13-3-6-26(40)32(41)36-10-4-12-38-15-17-44-18-16-38/h2,5,7-9,11,14,19,21,26H,3-4,6,10,12-13,15-18,20H2,1H3,(H,36,41)
InChIKeyPDNKZBTYXWDUBJ-UHFFFAOYSA-N
MW687.65 g/mol
LogP4.61
Rot. Bonds11

About 1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide

1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide (PubChem CID 18404347) has the molecular formula C32H36Cl2N6O5S and a molecular weight of 687.65 g/mol. Its IUPAC name is 1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide
PubChem CID18404347
Molecular FormulaC32H36Cl2N6O5S
Molecular Weight687.65 g/mol
Exact Mass686.18
IUPAC Name1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide
SMILESCc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCCC4C(=O)NCCCN4CCOCC4)c3Cl)c2n1
InChIInChI=1S/C32H36Cl2N6O5S/c1-22-19-27(39-14-11-35-21-39)23-5-2-7-28(31(23)37-22)45-20-24-25(33)8-9-29(30(24)34)46(42,43)40-13-3-6-26(40)32(41)36-10-4-12-38-15-17-44-18-16-38/h2,5,7-9,11,14,19,21,26H,3-4,6,10,12-13,15-18,20H2,1H3,(H,36,41)
InChIKeyPDNKZBTYXWDUBJ-UHFFFAOYSA-N
XLogP4.61
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.65
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide (CID 18404347) is 1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide is Cc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCCC4C(=O)NCCCN4CCOCC4)c3Cl)c2n1.
What is the InChIKey of 1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is PDNKZBTYXWDUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N6O5S/c1-22-19-27(39-14-11-35-21-39)23-5-2-7-28(31(23)37-22)45-20-24-25(33)8-9-29(30(24)34)46(42,43)40-13-3-6-26(40)32(41)36-10-4-12-38-15-17-44-18-16-38/h2,5,7-9,11,14,19,21,26H,3-4,6,10,12-13,15-18,20H2,1H3,(H,36,41).
What are the key properties of 1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide?
1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 687.65 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 18404347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).