N-[3-[6-tert-butyl-5-methoxy-8-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]oxypropyl]methanesulfonamide

C25H32N2O5S — CID 58536717

IUPACN-[3-[6-tert-butyl-5-methoxy-8-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]oxypropyl]methanesulfonamide
SMILESCOc1c(C(C)(C)C)cc(C2=CC=C(C)CC2=O)c2ncc(OCCCNS(C)(=O)=O)cc12
InChIInChI=1S/C25H32N2O5S/c1-16-8-9-18(22(28)12-16)19-14-21(25(2,3)4)24(31-5)20-13-17(15-26-23(19)20)32-11-7-10-27-33(6,29)30/h8-9,13-15,27H,7,10-12H2,1-6H3
InChIKeyKDQGLNRNWVMFDL-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.16
Rot. Bonds8

About N-[3-[6-tert-butyl-5-methoxy-8-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]oxypropyl]methanesulfonamide

N-[3-[6-tert-butyl-5-methoxy-8-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]oxypropyl]methanesulfonamide (PubChem CID 58536717) has the molecular formula C25H32N2O5S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-[3-[6-tert-butyl-5-methoxy-8-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]oxypropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[6-tert-butyl-5-methoxy-8-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]oxypropyl]methanesulfonamide
PubChem CID58536717
Molecular FormulaC25H32N2O5S
Molecular Weight472.61 g/mol
Exact Mass472.20
IUPAC NameN-[3-[6-tert-butyl-5-methoxy-8-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]oxypropyl]methanesulfonamide
SMILESCOc1c(C(C)(C)C)cc(C2=CC=C(C)CC2=O)c2ncc(OCCCNS(C)(=O)=O)cc12
InChIInChI=1S/C25H32N2O5S/c1-16-8-9-18(22(28)12-16)19-14-21(25(2,3)4)24(31-5)20-13-17(15-26-23(19)20)32-11-7-10-27-33(6,29)30/h8-9,13-15,27H,7,10-12H2,1-6H3
InChIKeyKDQGLNRNWVMFDL-UHFFFAOYSA-N
XLogP4.16
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-tert-butyl-5-methoxy-8-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]oxypropyl]methanesulfonamide?
The IUPAC name of N-[3-[6-tert-butyl-5-methoxy-8-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]oxypropyl]methanesulfonamide (CID 58536717) is N-[3-[6-tert-butyl-5-methoxy-8-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]oxypropyl]methanesulfonamide.
What is the SMILES notation for N-[3-[6-tert-butyl-5-methoxy-8-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]oxypropyl]methanesulfonamide?
The canonical SMILES for N-[3-[6-tert-butyl-5-methoxy-8-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]oxypropyl]methanesulfonamide is COc1c(C(C)(C)C)cc(C2=CC=C(C)CC2=O)c2ncc(OCCCNS(C)(=O)=O)cc12.
What is the InChIKey of N-[3-[6-tert-butyl-5-methoxy-8-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]oxypropyl]methanesulfonamide?
The InChIKey is KDQGLNRNWVMFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5S/c1-16-8-9-18(22(28)12-16)19-14-21(25(2,3)4)24(31-5)20-13-17(15-26-23(19)20)32-11-7-10-27-33(6,29)30/h8-9,13-15,27H,7,10-12H2,1-6H3.
What are the key properties of N-[3-[6-tert-butyl-5-methoxy-8-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]oxypropyl]methanesulfonamide?
N-[3-[6-tert-butyl-5-methoxy-8-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]oxypropyl]methanesulfonamide has a molecular weight of 472.61 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-tert-butyl-5-methoxy-8-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]oxypropyl]methanesulfonamide is sourced from PubChem (CID 58536717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).