7-[4-[4-(4,5-dihydroxy-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

C25H29N3O5 — CID 140634232

IUPAC7-[4-[4-(4,5-dihydroxy-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CCC(c4noc5ccc(O)c(O)c45)CC3)cc2N1
InChIInChI=1S/C25H29N3O5/c29-20-6-7-21-23(25(20)31)24(27-33-21)17-9-12-28(13-10-17)11-1-2-14-32-18-5-3-16-4-8-22(30)26-19(16)15-18/h3,5-7,15,17,29,31H,1-2,4,8-14H2,(H,26,30)
InChIKeyVEASWEUVQQRXOB-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.16
Rot. Bonds7

About 7-[4-[4-(4,5-dihydroxy-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

7-[4-[4-(4,5-dihydroxy-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 140634232) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 7-[4-[4-(4,5-dihydroxy-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[4-(4,5-dihydroxy-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID140634232
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name7-[4-[4-(4,5-dihydroxy-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CCC(c4noc5ccc(O)c(O)c45)CC3)cc2N1
InChIInChI=1S/C25H29N3O5/c29-20-6-7-21-23(25(20)31)24(27-33-21)17-9-12-28(13-10-17)11-1-2-14-32-18-5-3-16-4-8-22(30)26-19(16)15-18/h3,5-7,15,17,29,31H,1-2,4,8-14H2,(H,26,30)
InChIKeyVEASWEUVQQRXOB-UHFFFAOYSA-N
XLogP4.16
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

7-[4-[4-(5-bromo-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 25153612
7-[4-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 134443286
7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 67178733
7-[4-[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 25153401
7-[3-[4-(2,3-dichloro-4-hydroxyphenyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 58807602
7-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 44628244
7-[4-[4-(2-fluorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 10715828
7-[4-[4-(3-ethoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 66559778
7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 67178752
7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 46829776
7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 67178751
7-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 46888927

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(4,5-dihydroxy-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[4-[4-(4,5-dihydroxy-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (CID 140634232) is 7-[4-[4-(4,5-dihydroxy-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-[4-(4,5-dihydroxy-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[4-[4-(4,5-dihydroxy-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2ccc(OCCCCN3CCC(c4noc5ccc(O)c(O)c45)CC3)cc2N1.
What is the InChIKey of 7-[4-[4-(4,5-dihydroxy-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is VEASWEUVQQRXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c29-20-6-7-21-23(25(20)31)24(27-33-21)17-9-12-28(13-10-17)11-1-2-14-32-18-5-3-16-4-8-22(30)26-19(16)15-18/h3,5-7,15,17,29,31H,1-2,4,8-14H2,(H,26,30).
What are the key properties of 7-[4-[4-(4,5-dihydroxy-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
7-[4-[4-(4,5-dihydroxy-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 451.52 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(4,5-dihydroxy-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 140634232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).