1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea

C29H30N4O4 — CID 58739019

IUPAC1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)N[C@H]4CCN(Cc5ccccc5)C4)cc3)c2cc1OC
InChIInChI=1S/C29H30N4O4/c1-35-27-16-24-25(17-28(27)36-2)30-14-12-26(24)37-23-10-8-21(9-11-23)31-29(34)32-22-13-15-33(19-22)18-20-6-4-3-5-7-20/h3-12,14,16-17,22H,13,15,18-19H2,1-2H3,(H2,31,32,34)/t22-/m0/s1
InChIKeyLFRHACDLCGAGPD-QFIPXVFZSA-N
MW498.58 g/mol
LogP5.44
Rot. Bonds8

About 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea

1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea (PubChem CID 58739019) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
PubChem CID58739019
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)N[C@H]4CCN(Cc5ccccc5)C4)cc3)c2cc1OC
InChIInChI=1S/C29H30N4O4/c1-35-27-16-24-25(17-28(27)36-2)30-14-12-26(24)37-23-10-8-21(9-11-23)31-29(34)32-22-13-15-33(19-22)18-20-6-4-3-5-7-20/h3-12,14,16-17,22H,13,15,18-19H2,1-2H3,(H2,31,32,34)/t22-/m0/s1
InChIKeyLFRHACDLCGAGPD-QFIPXVFZSA-N
XLogP5.44
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
CID 58738951
1-[1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea;ethane
CID 143371154
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methylurea
CID 23084603
1-[(3R)-1-benzylpyrrolidin-3-yl]-3-[2-chloro-4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[2-chloro-4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-[(3R)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]urea;1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]urea;1-[2-chloro-4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]urea;1-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methoxyphenyl]-3-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]urea;1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]urea
CID 160689604
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459
4-[4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide
CID 58931475
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]cyclopropanecarboxamide
CID 141414883
1-(1-benzylpyrrolidin-3-yl)-3-(3,4-dichlorophenyl)urea
CID 24528876
1-(2,6-dichlorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
CID 11225457
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[(2-methoxyphenyl)carbamoyl]urea
CID 22935499
1-(3,3-dimethylbutyl)-3-[4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea
CID 23022811
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(pyridin-2-ylmethyl)urea
CID 22132639

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea?
The IUPAC name of 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea (CID 58739019) is 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea.
What is the SMILES notation for 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea?
The canonical SMILES for 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea is COc1cc2nccc(Oc3ccc(NC(=O)N[C@H]4CCN(Cc5ccccc5)C4)cc3)c2cc1OC.
What is the InChIKey of 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea?
The InChIKey is LFRHACDLCGAGPD-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-35-27-16-24-25(17-28(27)36-2)30-14-12-26(24)37-23-10-8-21(9-11-23)31-29(34)32-22-13-15-33(19-22)18-20-6-4-3-5-7-20/h3-12,14,16-17,22H,13,15,18-19H2,1-2H3,(H2,31,32,34)/t22-/m0/s1.
What are the key properties of 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea?
1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea has a molecular weight of 498.58 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 58739019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).