3-[7-(oxan-4-ylmethylcarbamoylamino)quinolin-3-yl]benzoic acid

C23H23N3O4 — CID 177379567

IUPAC3-[7-(oxan-4-ylmethylcarbamoylamino)quinolin-3-yl]benzoic acid
SMILESO=C(NCC1CCOCC1)Nc1ccc2cc(-c3cccc(C(=O)O)c3)cnc2c1
InChIInChI=1S/C23H23N3O4/c27-22(28)18-3-1-2-16(10-18)19-11-17-4-5-20(12-21(17)24-14-19)26-23(29)25-13-15-6-8-30-9-7-15/h1-5,10-12,14-15H,6-9,13H2,(H,27,28)(H2,25,26,29)
InChIKeySGPRLIKHJCTCDM-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.15
Rot. Bonds5

About 3-[7-(oxan-4-ylmethylcarbamoylamino)quinolin-3-yl]benzoic acid

3-[7-(oxan-4-ylmethylcarbamoylamino)quinolin-3-yl]benzoic acid (PubChem CID 177379567) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 3-[7-(oxan-4-ylmethylcarbamoylamino)quinolin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[7-(oxan-4-ylmethylcarbamoylamino)quinolin-3-yl]benzoic acid
PubChem CID177379567
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name3-[7-(oxan-4-ylmethylcarbamoylamino)quinolin-3-yl]benzoic acid
SMILESO=C(NCC1CCOCC1)Nc1ccc2cc(-c3cccc(C(=O)O)c3)cnc2c1
InChIInChI=1S/C23H23N3O4/c27-22(28)18-3-1-2-16(10-18)19-11-17-4-5-20(12-21(17)24-14-19)26-23(29)25-13-15-6-8-30-9-7-15/h1-5,10-12,14-15H,6-9,13H2,(H,27,28)(H2,25,26,29)
InChIKeySGPRLIKHJCTCDM-UHFFFAOYSA-N
XLogP4.15
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(oxolan-3-ylmethylcarbamoylamino)benzoic acid
CID 55118965
N-(oxan-4-ylmethyl)-3-phenylbenzamide
CID 110736393
1-(oxan-4-ylmethyl)-3-[7-(1H-pyrazol-4-yl)-1,5-naphthyridin-2-yl]urea
CID 71249525
2-[3-(oxolan-3-ylmethylcarbamoylamino)phenoxy]acetic acid
CID 62822807
4-fluoro-3-(oxan-4-ylmethylcarbamoylamino)benzoic acid
CID 63705581
2-methoxy-N-[3-(oxan-4-ylmethylcarbamoylamino)phenyl]acetamide
CID 118763767
1-[3-(1,3-benzodioxol-5-yl)quinolin-7-yl]-3-(2-methylpropyl)urea
CID 177379556
3-phenylquinoline-7-carboxylic acid
CID 68924560
3-(3,4-difluorophenyl)-N-(oxan-4-ylmethyl)benzamide
CID 118793007
4-(oxan-4-ylmethylcarbamoylamino)-N-(2-phenylethyl)benzamide
CID 72889045
1-[3-(2-aminopyrimidin-5-yl)phenyl]-3-(oxolan-2-ylmethyl)urea
CID 70921160
5-(cyclopropylmethylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 61183183

Frequently Asked Questions

What is the IUPAC name of 3-[7-(oxan-4-ylmethylcarbamoylamino)quinolin-3-yl]benzoic acid?
The IUPAC name of 3-[7-(oxan-4-ylmethylcarbamoylamino)quinolin-3-yl]benzoic acid (CID 177379567) is 3-[7-(oxan-4-ylmethylcarbamoylamino)quinolin-3-yl]benzoic acid.
What is the SMILES notation for 3-[7-(oxan-4-ylmethylcarbamoylamino)quinolin-3-yl]benzoic acid?
The canonical SMILES for 3-[7-(oxan-4-ylmethylcarbamoylamino)quinolin-3-yl]benzoic acid is O=C(NCC1CCOCC1)Nc1ccc2cc(-c3cccc(C(=O)O)c3)cnc2c1.
What is the InChIKey of 3-[7-(oxan-4-ylmethylcarbamoylamino)quinolin-3-yl]benzoic acid?
The InChIKey is SGPRLIKHJCTCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c27-22(28)18-3-1-2-16(10-18)19-11-17-4-5-20(12-21(17)24-14-19)26-23(29)25-13-15-6-8-30-9-7-15/h1-5,10-12,14-15H,6-9,13H2,(H,27,28)(H2,25,26,29).
What are the key properties of 3-[7-(oxan-4-ylmethylcarbamoylamino)quinolin-3-yl]benzoic acid?
3-[7-(oxan-4-ylmethylcarbamoylamino)quinolin-3-yl]benzoic acid has a molecular weight of 405.45 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(oxan-4-ylmethylcarbamoylamino)quinolin-3-yl]benzoic acid is sourced from PubChem (CID 177379567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).