N-(4-quinolin-8-yloxybut-2-ynyl)-9H-xanthene-9-carboxamide

C27H20N2O3 — CID 90579776

IUPACN-(4-quinolin-8-yloxybut-2-ynyl)-9H-xanthene-9-carboxamide
SMILESO=C(NCC#CCOc1cccc2cccnc12)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C27H20N2O3/c30-27(25-20-11-1-3-13-22(20)32-23-14-4-2-12-21(23)25)29-16-5-6-18-31-24-15-7-9-19-10-8-17-28-26(19)24/h1-4,7-15,17,25H,16,18H2,(H,29,30)
InChIKeyUQYHKRLXGHVSIL-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.67
Rot. Bonds4

About N-(4-quinolin-8-yloxybut-2-ynyl)-9H-xanthene-9-carboxamide

N-(4-quinolin-8-yloxybut-2-ynyl)-9H-xanthene-9-carboxamide (PubChem CID 90579776) has the molecular formula C27H20N2O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is N-(4-quinolin-8-yloxybut-2-ynyl)-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-(4-quinolin-8-yloxybut-2-ynyl)-9H-xanthene-9-carboxamide
PubChem CID90579776
Molecular FormulaC27H20N2O3
Molecular Weight420.47 g/mol
Exact Mass420.15
IUPAC NameN-(4-quinolin-8-yloxybut-2-ynyl)-9H-xanthene-9-carboxamide
SMILESO=C(NCC#CCOc1cccc2cccnc12)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C27H20N2O3/c30-27(25-20-11-1-3-13-22(20)32-23-14-4-2-12-21(23)25)29-16-5-6-18-31-24-15-7-9-19-10-8-17-28-26(19)24/h1-4,7-15,17,25H,16,18H2,(H,29,30)
InChIKeyUQYHKRLXGHVSIL-UHFFFAOYSA-N
XLogP4.67
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide
CID 90579697
1-methyl-5-oxo-N-(4-quinolin-8-yloxybut-2-ynyl)pyrrolidine-3-carboxamide
CID 90579860
N-(4-quinolin-8-yloxybut-2-ynyl)pentanamide
CID 90579647
1-(4-quinolin-8-yloxybut-2-ynyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 90579896
2-(4-fluorophenyl)-N-(4-quinolin-8-yloxybut-2-ynyl)acetamide
CID 90579752
4-phenyl-N-(4-quinolin-8-yloxybut-2-ynyl)butanamide
CID 90579761
3,4,5-trimethoxy-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide
CID 90579692
2-indol-1-yl-N-(4-quinolin-8-yloxybut-2-ynyl)acetamide
CID 90579587
1-[(4-methoxyphenyl)methyl]-3-(4-quinolin-8-yloxybut-2-ynyl)urea
CID 90579893
N-(4-quinolin-8-yloxybut-2-ynyl)-3,5-bis(trifluoromethyl)benzamide
CID 90579722
5-(furan-2-yl)-N-(4-quinolin-8-yloxybut-2-ynyl)-1,2-oxazole-3-carboxamide
CID 90579599
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-9H-xanthene-9-carboxamide
CID 55692804

Frequently Asked Questions

What is the IUPAC name of N-(4-quinolin-8-yloxybut-2-ynyl)-9H-xanthene-9-carboxamide?
The IUPAC name of N-(4-quinolin-8-yloxybut-2-ynyl)-9H-xanthene-9-carboxamide (CID 90579776) is N-(4-quinolin-8-yloxybut-2-ynyl)-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-(4-quinolin-8-yloxybut-2-ynyl)-9H-xanthene-9-carboxamide?
The canonical SMILES for N-(4-quinolin-8-yloxybut-2-ynyl)-9H-xanthene-9-carboxamide is O=C(NCC#CCOc1cccc2cccnc12)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of N-(4-quinolin-8-yloxybut-2-ynyl)-9H-xanthene-9-carboxamide?
The InChIKey is UQYHKRLXGHVSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O3/c30-27(25-20-11-1-3-13-22(20)32-23-14-4-2-12-21(23)25)29-16-5-6-18-31-24-15-7-9-19-10-8-17-28-26(19)24/h1-4,7-15,17,25H,16,18H2,(H,29,30).
What are the key properties of N-(4-quinolin-8-yloxybut-2-ynyl)-9H-xanthene-9-carboxamide?
N-(4-quinolin-8-yloxybut-2-ynyl)-9H-xanthene-9-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-quinolin-8-yloxybut-2-ynyl)-9H-xanthene-9-carboxamide is sourced from PubChem (CID 90579776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).