4-cyclopropyl-9-[4-(1-methyl-2-oxoquinolin-6-yl)phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one

C28H30N2O5S — CID 69084659

IUPAC4-cyclopropyl-9-[4-(1-methyl-2-oxoquinolin-6-yl)phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one
SMILESCn1c(=O)ccc2cc(-c3ccc(S(=O)(=O)C4CCC5(CC4)CN(C4CC4)C(=O)CO5)cc3)ccc21
InChIInChI=1S/C28H30N2O5S/c1-29-25-10-4-20(16-21(25)5-11-26(29)31)19-2-8-23(9-3-19)36(33,34)24-12-14-28(15-13-24)18-30(22-6-7-22)27(32)17-35-28/h2-5,8-11,16,22,24H,6-7,12-15,17-18H2,1H3
InChIKeyKFEUGHWZOLUJFQ-UHFFFAOYSA-N
MW506.62 g/mol
LogP3.68
Rot. Bonds4

About 4-cyclopropyl-9-[4-(1-methyl-2-oxoquinolin-6-yl)phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one

4-cyclopropyl-9-[4-(1-methyl-2-oxoquinolin-6-yl)phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one (PubChem CID 69084659) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is 4-cyclopropyl-9-[4-(1-methyl-2-oxoquinolin-6-yl)phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-cyclopropyl-9-[4-(1-methyl-2-oxoquinolin-6-yl)phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one
PubChem CID69084659
Molecular FormulaC28H30N2O5S
Molecular Weight506.62 g/mol
Exact Mass506.19
IUPAC Name4-cyclopropyl-9-[4-(1-methyl-2-oxoquinolin-6-yl)phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one
SMILESCn1c(=O)ccc2cc(-c3ccc(S(=O)(=O)C4CCC5(CC4)CN(C4CC4)C(=O)CO5)cc3)ccc21
InChIInChI=1S/C28H30N2O5S/c1-29-25-10-4-20(16-21(25)5-11-26(29)31)19-2-8-23(9-3-19)36(33,34)24-12-14-28(15-13-24)18-30(22-6-7-22)27(32)17-35-28/h2-5,8-11,16,22,24H,6-7,12-15,17-18H2,1H3
InChIKeyKFEUGHWZOLUJFQ-UHFFFAOYSA-N
XLogP3.68
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-9-[4-(1-methyl-2-oxoquinolin-6-yl)phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one?
The IUPAC name of 4-cyclopropyl-9-[4-(1-methyl-2-oxoquinolin-6-yl)phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one (CID 69084659) is 4-cyclopropyl-9-[4-(1-methyl-2-oxoquinolin-6-yl)phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-cyclopropyl-9-[4-(1-methyl-2-oxoquinolin-6-yl)phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-cyclopropyl-9-[4-(1-methyl-2-oxoquinolin-6-yl)phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one is Cn1c(=O)ccc2cc(-c3ccc(S(=O)(=O)C4CCC5(CC4)CN(C4CC4)C(=O)CO5)cc3)ccc21.
What is the InChIKey of 4-cyclopropyl-9-[4-(1-methyl-2-oxoquinolin-6-yl)phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one?
The InChIKey is KFEUGHWZOLUJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5S/c1-29-25-10-4-20(16-21(25)5-11-26(29)31)19-2-8-23(9-3-19)36(33,34)24-12-14-28(15-13-24)18-30(22-6-7-22)27(32)17-35-28/h2-5,8-11,16,22,24H,6-7,12-15,17-18H2,1H3.
What are the key properties of 4-cyclopropyl-9-[4-(1-methyl-2-oxoquinolin-6-yl)phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one?
4-cyclopropyl-9-[4-(1-methyl-2-oxoquinolin-6-yl)phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one has a molecular weight of 506.62 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-9-[4-(1-methyl-2-oxoquinolin-6-yl)phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one is sourced from PubChem (CID 69084659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).