N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

C26H31N3O5S — CID 68902027

IUPACN-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCc1ccc(C)c2[nH]c(=O)c(CN([C@@H]3CCC[C@H]3O)S(=O)(=O)c3ccc4c(c3)OCCN4C)cc12
InChIInChI=1S/C26H31N3O5S/c1-16-7-8-17(2)25-20(16)13-18(26(31)27-25)15-29(21-5-4-6-23(21)30)35(32,33)19-9-10-22-24(14-19)34-12-11-28(22)3/h7-10,13-14,21,23,30H,4-6,11-12,15H2,1-3H3,(H,27,31)/t21-,23-/m1/s1
InChIKeyGSXIQVLYXVUOGO-FYYLOGMGSA-N
MW497.62 g/mol
LogP3.08
Rot. Bonds5

About N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 68902027) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound NameN-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID68902027
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC NameN-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCc1ccc(C)c2[nH]c(=O)c(CN([C@@H]3CCC[C@H]3O)S(=O)(=O)c3ccc4c(c3)OCCN4C)cc12
InChIInChI=1S/C26H31N3O5S/c1-16-7-8-17(2)25-20(16)13-18(26(31)27-25)15-29(21-5-4-6-23(21)30)35(32,33)19-9-10-22-24(14-19)34-12-11-28(22)3/h7-10,13-14,21,23,30H,4-6,11-12,15H2,1-3H3,(H,27,31)/t21-,23-/m1/s1
InChIKeyGSXIQVLYXVUOGO-FYYLOGMGSA-N
XLogP3.08
TPSA102.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide with MolForge

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Related Compounds

N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 69445773
N-[(8-chloro-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxycyclopentyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 69447445
N-[(1R,2R)-2-hydroxycyclopentyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 68902077
N-[(7,8-dimethyl-2-oxo-3,4-dihydro-1H-quinolin-3-yl)methyl]-N-[(1R,2S)-2-hydroxycyclopentyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 87662607
N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 68901085
N-cyclohexyl-N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluorobenzenesulfonamide
CID 1162192
N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 69448838
N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1168773
4-acetyl-N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1162247
N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 3203401
N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 655682
N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]cyclopentanecarboxamide
CID 140520706

Frequently Asked Questions

What is the IUPAC name of N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 68902027) is N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is Cc1ccc(C)c2[nH]c(=O)c(CN([C@@H]3CCC[C@H]3O)S(=O)(=O)c3ccc4c(c3)OCCN4C)cc12.
What is the InChIKey of N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The InChIKey is GSXIQVLYXVUOGO-FYYLOGMGSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-16-7-8-17(2)25-20(16)13-18(26(31)27-25)15-29(21-5-4-6-23(21)30)35(32,33)19-9-10-22-24(14-19)34-12-11-28(22)3/h7-10,13-14,21,23,30H,4-6,11-12,15H2,1-3H3,(H,27,31)/t21-,23-/m1/s1.
What are the key properties of N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 497.62 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 68902027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).