1-(4-tert-butylphenyl)-3-[(3R)-1-quinolin-4-ylpyrrolidin-3-yl]urea;hydrochloride

C24H29ClN4O — CID 44536344

IUPAC1-(4-tert-butylphenyl)-3-[(3R)-1-quinolin-4-ylpyrrolidin-3-yl]urea;hydrochloride
SMILESCC(C)(C)c1ccc(NC(=O)N[C@@H]2CCN(c3ccnc4ccccc34)C2)cc1.Cl
InChIInChI=1S/C24H28N4O.ClH/c1-24(2,3)17-8-10-18(11-9-17)26-23(29)27-19-13-15-28(16-19)22-12-14-25-21-7-5-4-6-20(21)22;/h4-12,14,19H,13,15-16H2,1-3H3,(H2,26,27,29);1H/t19-;/m1./s1
InChIKeyWQMPPZIHQJYMML-FSRHSHDFSA-N
MW424.98 g/mol
LogP5.35
Rot. Bonds3

About 1-(4-tert-butylphenyl)-3-[(3R)-1-quinolin-4-ylpyrrolidin-3-yl]urea;hydrochloride

1-(4-tert-butylphenyl)-3-[(3R)-1-quinolin-4-ylpyrrolidin-3-yl]urea;hydrochloride (PubChem CID 44536344) has the molecular formula C24H29ClN4O and a molecular weight of 424.98 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[(3R)-1-quinolin-4-ylpyrrolidin-3-yl]urea;hydrochloride.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[(3R)-1-quinolin-4-ylpyrrolidin-3-yl]urea;hydrochloride
PubChem CID44536344
Molecular FormulaC24H29ClN4O
Molecular Weight424.98 g/mol
Exact Mass424.20
IUPAC Name1-(4-tert-butylphenyl)-3-[(3R)-1-quinolin-4-ylpyrrolidin-3-yl]urea;hydrochloride
SMILESCC(C)(C)c1ccc(NC(=O)N[C@@H]2CCN(c3ccnc4ccccc34)C2)cc1.Cl
InChIInChI=1S/C24H28N4O.ClH/c1-24(2,3)17-8-10-18(11-9-17)26-23(29)27-19-13-15-28(16-19)22-12-14-25-21-7-5-4-6-20(21)22;/h4-12,14,19H,13,15-16H2,1-3H3,(H2,26,27,29);1H/t19-;/m1./s1
InChIKeyWQMPPZIHQJYMML-FSRHSHDFSA-N
XLogP5.35
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.98
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[(3R)-1-quinolin-4-ylpyrrolidin-3-yl]urea;hydrochloride?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[(3R)-1-quinolin-4-ylpyrrolidin-3-yl]urea;hydrochloride (CID 44536344) is 1-(4-tert-butylphenyl)-3-[(3R)-1-quinolin-4-ylpyrrolidin-3-yl]urea;hydrochloride.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[(3R)-1-quinolin-4-ylpyrrolidin-3-yl]urea;hydrochloride?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[(3R)-1-quinolin-4-ylpyrrolidin-3-yl]urea;hydrochloride is CC(C)(C)c1ccc(NC(=O)N[C@@H]2CCN(c3ccnc4ccccc34)C2)cc1.Cl.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[(3R)-1-quinolin-4-ylpyrrolidin-3-yl]urea;hydrochloride?
The InChIKey is WQMPPZIHQJYMML-FSRHSHDFSA-N. The full InChI is InChI=1S/C24H28N4O.ClH/c1-24(2,3)17-8-10-18(11-9-17)26-23(29)27-19-13-15-28(16-19)22-12-14-25-21-7-5-4-6-20(21)22;/h4-12,14,19H,13,15-16H2,1-3H3,(H2,26,27,29);1H/t19-;/m1./s1.
What are the key properties of 1-(4-tert-butylphenyl)-3-[(3R)-1-quinolin-4-ylpyrrolidin-3-yl]urea;hydrochloride?
1-(4-tert-butylphenyl)-3-[(3R)-1-quinolin-4-ylpyrrolidin-3-yl]urea;hydrochloride has a molecular weight of 424.98 g/mol, XLogP of 5.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[(3R)-1-quinolin-4-ylpyrrolidin-3-yl]urea;hydrochloride is sourced from PubChem (CID 44536344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).