4-cyclopropyl-9-[4-[4-(methylamino)quinolin-7-yl]phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one

C28H31N3O4S — CID 69094184

IUPAC4-cyclopropyl-9-[4-[4-(methylamino)quinolin-7-yl]phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one
SMILESCNc1ccnc2cc(-c3ccc(S(=O)(=O)C4CCC5(CC4)CN(C4CC4)C(=O)CO5)cc3)ccc12
InChIInChI=1S/C28H31N3O4S/c1-29-25-12-15-30-26-16-20(4-9-24(25)26)19-2-7-22(8-3-19)36(33,34)23-10-13-28(14-11-23)18-31(21-5-6-21)27(32)17-35-28/h2-4,7-9,12,15-16,21,23H,5-6,10-11,13-14,17-18H2,1H3,(H,29,30)
InChIKeyKBPKXYMJVPVDTK-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.42
Rot. Bonds5

About 4-cyclopropyl-9-[4-[4-(methylamino)quinolin-7-yl]phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one

4-cyclopropyl-9-[4-[4-(methylamino)quinolin-7-yl]phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one (PubChem CID 69094184) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is 4-cyclopropyl-9-[4-[4-(methylamino)quinolin-7-yl]phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-cyclopropyl-9-[4-[4-(methylamino)quinolin-7-yl]phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one
PubChem CID69094184
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC Name4-cyclopropyl-9-[4-[4-(methylamino)quinolin-7-yl]phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one
SMILESCNc1ccnc2cc(-c3ccc(S(=O)(=O)C4CCC5(CC4)CN(C4CC4)C(=O)CO5)cc3)ccc12
InChIInChI=1S/C28H31N3O4S/c1-29-25-12-15-30-26-16-20(4-9-24(25)26)19-2-7-22(8-3-19)36(33,34)23-10-13-28(14-11-23)18-31(21-5-6-21)27(32)17-35-28/h2-4,7-9,12,15-16,21,23H,5-6,10-11,13-14,17-18H2,1H3,(H,29,30)
InChIKeyKBPKXYMJVPVDTK-UHFFFAOYSA-N
XLogP4.42
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-cyclopropyl-9-[4-(1-methyl-2-oxoquinolin-6-yl)phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one
CID 69084659
4-cyclopropyl-9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 69085061
9-[4-(1-benzofuran-5-yl)phenyl]sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 69084271
4-cyclopropyl-9-[2-fluoro-4-(4-fluorophenyl)phenyl]sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 69084567
3-(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-3-(4-quinolin-7-ylphenyl)propanoic acid
CID 71270755
9-[4-(1,3-benzoxazol-2-yl)phenyl]sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 69093041
6-[4-(4-cyclohexylsulfonylphenyl)-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane
CID 164878088
4-cyclopropyl-9-[(2,3,6-trifluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 72706944
7-(furan-2-yl)-N-methylquinolin-4-amine
CID 70881123
7-[4-[(4-cyclopropyl-3,10-dioxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-3,5-difluorophenyl]quinoline-3-carbonitrile
CID 71549898
2-cyclopropyl-9-(4-quinolin-7-ylphenyl)sulfonyl-2,9-diazaspiro[5.5]undecan-3-one
CID 69084675
4-cyclopropyl-9-[2-fluoro-4-(1H-indol-6-yl)phenyl]sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 69093855

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-9-[4-[4-(methylamino)quinolin-7-yl]phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one?
The IUPAC name of 4-cyclopropyl-9-[4-[4-(methylamino)quinolin-7-yl]phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one (CID 69094184) is 4-cyclopropyl-9-[4-[4-(methylamino)quinolin-7-yl]phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-cyclopropyl-9-[4-[4-(methylamino)quinolin-7-yl]phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-cyclopropyl-9-[4-[4-(methylamino)quinolin-7-yl]phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one is CNc1ccnc2cc(-c3ccc(S(=O)(=O)C4CCC5(CC4)CN(C4CC4)C(=O)CO5)cc3)ccc12.
What is the InChIKey of 4-cyclopropyl-9-[4-[4-(methylamino)quinolin-7-yl]phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one?
The InChIKey is KBPKXYMJVPVDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-29-25-12-15-30-26-16-20(4-9-24(25)26)19-2-7-22(8-3-19)36(33,34)23-10-13-28(14-11-23)18-31(21-5-6-21)27(32)17-35-28/h2-4,7-9,12,15-16,21,23H,5-6,10-11,13-14,17-18H2,1H3,(H,29,30).
What are the key properties of 4-cyclopropyl-9-[4-[4-(methylamino)quinolin-7-yl]phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one?
4-cyclopropyl-9-[4-[4-(methylamino)quinolin-7-yl]phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one has a molecular weight of 505.64 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-9-[4-[4-(methylamino)quinolin-7-yl]phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one is sourced from PubChem (CID 69094184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).