N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]quinolin-6-amine

C23H23N5O2S — CID 90406037

IUPACN-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]quinolin-6-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3ccc4ncccc4c3)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C23H23N5O2S/c1-27-15-23(25-16-27)31(29,30)28-13-20(17-6-3-2-4-7-17)22(14-28)26-19-9-10-21-18(12-19)8-5-11-24-21/h2-12,15-16,20,22,26H,13-14H2,1H3/t20-,22+/m0/s1
InChIKeyYECLHLFOARGMHJ-RBBKRZOGSA-N
MW433.54 g/mol
LogP3.24
Rot. Bonds5

About N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]quinolin-6-amine

N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]quinolin-6-amine (PubChem CID 90406037) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]quinolin-6-amine.

Molecular Properties

Compound NameN-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]quinolin-6-amine
PubChem CID90406037
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC NameN-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]quinolin-6-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3ccc4ncccc4c3)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C23H23N5O2S/c1-27-15-23(25-16-27)31(29,30)28-13-20(17-6-3-2-4-7-17)22(14-28)26-19-9-10-21-18(12-19)8-5-11-24-21/h2-12,15-16,20,22,26H,13-14H2,1H3/t20-,22+/m0/s1
InChIKeyYECLHLFOARGMHJ-RBBKRZOGSA-N
XLogP3.24
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]quinolin-6-amine?
The IUPAC name of N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]quinolin-6-amine (CID 90406037) is N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]quinolin-6-amine.
What is the SMILES notation for N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]quinolin-6-amine?
The canonical SMILES for N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]quinolin-6-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3ccc4ncccc4c3)[C@H](c3ccccc3)C2)c1.
What is the InChIKey of N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]quinolin-6-amine?
The InChIKey is YECLHLFOARGMHJ-RBBKRZOGSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-27-15-23(25-16-27)31(29,30)28-13-20(17-6-3-2-4-7-17)22(14-28)26-19-9-10-21-18(12-19)8-5-11-24-21/h2-12,15-16,20,22,26H,13-14H2,1H3/t20-,22+/m0/s1.
What are the key properties of N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]quinolin-6-amine?
N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]quinolin-6-amine has a molecular weight of 433.54 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]quinolin-6-amine is sourced from PubChem (CID 90406037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).