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

C26H33N3O5S — CID 87662607

IUPACN-[(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
SMILESCc1ccc2c(c1C)NC(=O)C(CN([C@@H]1CCC[C@@H]1O)S(=O)(=O)c1ccc3c(c1)OCCN3C)C2
InChIInChI=1S/C26H33N3O5S/c1-16-7-8-18-13-19(26(31)27-25(18)17(16)2)15-29(21-5-4-6-23(21)30)35(32,33)20-9-10-22-24(14-20)34-12-11-28(22)3/h7-10,14,19,21,23,30H,4-6,11-13,15H2,1-3H3,(H,27,31)/t19?,21-,23+/m1/s1
InChIKeyNOEZGZIOXGTPQH-LVPCDLKWSA-N
MW499.63 g/mol
LogP2.85
Rot. Bonds5

About 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

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 (PubChem CID 87662607) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID87662607
Molecular FormulaC26H33N3O5S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC NameN-[(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
SMILESCc1ccc2c(c1C)NC(=O)C(CN([C@@H]1CCC[C@@H]1O)S(=O)(=O)c1ccc3c(c1)OCCN3C)C2
InChIInChI=1S/C26H33N3O5S/c1-16-7-8-18-13-19(26(31)27-25(18)17(16)2)15-29(21-5-4-6-23(21)30)35(32,33)20-9-10-22-24(14-20)34-12-11-28(22)3/h7-10,14,19,21,23,30H,4-6,11-13,15H2,1-3H3,(H,27,31)/t19?,21-,23+/m1/s1
InChIKeyNOEZGZIOXGTPQH-LVPCDLKWSA-N
XLogP2.85
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1C)NC(=O)C(CN([C@@H]1CCC[C@@H]1O)S(=O)(=O)c1ccc3c(c1)OCCN3C)C2.
What is the InChIKey of 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?
The InChIKey is NOEZGZIOXGTPQH-LVPCDLKWSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-16-7-8-18-13-19(26(31)27-25(18)17(16)2)15-29(21-5-4-6-23(21)30)35(32,33)20-9-10-22-24(14-20)34-12-11-28(22)3/h7-10,14,19,21,23,30H,4-6,11-13,15H2,1-3H3,(H,27,31)/t19?,21-,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 499.63 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87662607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).