1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea

C23H25N3O4 — CID 3172388

IUPAC1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea
SMILESCOc1ccc2cc(CN(CC3CCCO3)C(=O)Nc3ccccc3)c(=O)[nH]c2c1
InChIInChI=1S/C23H25N3O4/c1-29-19-10-9-16-12-17(22(27)25-21(16)13-19)14-26(15-20-8-5-11-30-20)23(28)24-18-6-3-2-4-7-18/h2-4,6-7,9-10,12-13,20H,5,8,11,14-15H2,1H3,(H,24,28)(H,25,27)
InChIKeyFVSKBWJEZLQZIT-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.75
Rot. Bonds6

About 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea

1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea (PubChem CID 3172388) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea.

Molecular Properties

Compound Name1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea
PubChem CID3172388
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea
SMILESCOc1ccc2cc(CN(CC3CCCO3)C(=O)Nc3ccccc3)c(=O)[nH]c2c1
InChIInChI=1S/C23H25N3O4/c1-29-19-10-9-16-12-17(22(27)25-21(16)13-19)14-26(15-20-8-5-11-30-20)23(28)24-18-6-3-2-4-7-18/h2-4,6-7,9-10,12-13,20H,5,8,11,14-15H2,1H3,(H,24,28)(H,25,27)
InChIKeyFVSKBWJEZLQZIT-UHFFFAOYSA-N
XLogP3.75
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 1420298
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CID 9550180
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CID 644672
CID 644672
CID 646467
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CID 648233
CID 648233
CID 648310
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CID 648406
CID 648406
CID 649722
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CID 649900
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CID 650197
CID 650197

Frequently Asked Questions

What is the IUPAC name of 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea?
The IUPAC name of 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea (CID 3172388) is 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea.
What is the SMILES notation for 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea?
The canonical SMILES for 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea is COc1ccc2cc(CN(CC3CCCO3)C(=O)Nc3ccccc3)c(=O)[nH]c2c1.
What is the InChIKey of 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea?
The InChIKey is FVSKBWJEZLQZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-29-19-10-9-16-12-17(22(27)25-21(16)13-19)14-26(15-20-8-5-11-30-20)23(28)24-18-6-3-2-4-7-18/h2-4,6-7,9-10,12-13,20H,5,8,11,14-15H2,1H3,(H,24,28)(H,25,27).
What are the key properties of 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea?
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea has a molecular weight of 407.47 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea is sourced from PubChem (CID 3172388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).