N-cyclopropyl-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide

C28H27Cl2N5O4S — CID 18404311

IUPACN-cyclopropyl-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCCC4C(=O)NC4CC4)c3Cl)c2n1
InChIInChI=1S/C28H27Cl2N5O4S/c1-17-14-23(34-13-11-31-16-34)19-4-2-6-24(27(19)32-17)39-15-20-21(29)9-10-25(26(20)30)40(37,38)35-12-3-5-22(35)28(36)33-18-7-8-18/h2,4,6,9-11,13-14,16,18,22H,3,5,7-8,12,15H2,1H3,(H,33,36)
InChIKeySZRZUAQFSJSMJH-UHFFFAOYSA-N
MW600.53 g/mol
LogP5.05
Rot. Bonds8

About N-cyclopropyl-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide

N-cyclopropyl-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 18404311) has the molecular formula C28H27Cl2N5O4S and a molecular weight of 600.53 g/mol. Its IUPAC name is N-cyclopropyl-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID18404311
Molecular FormulaC28H27Cl2N5O4S
Molecular Weight600.53 g/mol
Exact Mass599.12
IUPAC NameN-cyclopropyl-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCCC4C(=O)NC4CC4)c3Cl)c2n1
InChIInChI=1S/C28H27Cl2N5O4S/c1-17-14-23(34-13-11-31-16-34)19-4-2-6-24(27(19)32-17)39-15-20-21(29)9-10-25(26(20)30)40(37,38)35-12-3-5-22(35)28(36)33-18-7-8-18/h2,4,6,9-11,13-14,16,18,22H,3,5,7-8,12,15H2,1H3,(H,33,36)
InChIKeySZRZUAQFSJSMJH-UHFFFAOYSA-N
XLogP5.05
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.53
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 22897275
2-[4-[[[(2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]acetic acid
CID 22897322
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
(2S)-1-[2,4-dichloro-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-N-methylpyrrolidine-2-carboxamide
CID 138393388
1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-methyl-4-propoxypyrrolidine-2-carboxamide
CID 18404243
(2S)-1-[2,4-dichloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(piperidin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 22897249
2-[(2S,4S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-methoxypyrrolidin-2-yl]-N-methylacetamide
CID 139932184
(2R)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57002860
3-[[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylmethyl]-1,3-thiazolidine-4-carboxamide
CID 57051975
[(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 142651731
N-[1-[2-(4-carbamimidoylphenyl)acetyl]piperidin-4-yl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide
CID 18782215
N-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]propanamide
CID 56977731

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-cyclopropyl-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide (CID 18404311) is N-cyclopropyl-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-cyclopropyl-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide is Cc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCCC4C(=O)NC4CC4)c3Cl)c2n1.
What is the InChIKey of N-cyclopropyl-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is SZRZUAQFSJSMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N5O4S/c1-17-14-23(34-13-11-31-16-34)19-4-2-6-24(27(19)32-17)39-15-20-21(29)9-10-25(26(20)30)40(37,38)35-12-3-5-22(35)28(36)33-18-7-8-18/h2,4,6,9-11,13-14,16,18,22H,3,5,7-8,12,15H2,1H3,(H,33,36).
What are the key properties of N-cyclopropyl-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?
N-cyclopropyl-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 600.53 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 18404311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).