7-(aminomethyl)-3,4-dihydro-1H-quinolin-2-one;5,5-dimethylhexanoic acid;sulfanol

C18H30N2O4S — CID 170973995

IUPAC7-(aminomethyl)-3,4-dihydro-1H-quinolin-2-one;5,5-dimethylhexanoic acid;sulfanol
SMILESCC(C)(C)CCCC(=O)O.NCc1ccc2c(c1)NC(=O)CC2.OS
InChIInChI=1S/C10H12N2O.C8H16O2.H2OS/c11-6-7-1-2-8-3-4-10(13)12-9(8)5-7;1-8(2,3)6-4-5-7(9)10;1-2/h1-2,5H,3-4,6,11H2,(H,12,13);4-6H2,1-3H3,(H,9,10);1-2H
InChIKeyCCDYHCXCGUDQIJ-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.71
Rot. Bonds4

About 7-(aminomethyl)-3,4-dihydro-1H-quinolin-2-one;5,5-dimethylhexanoic acid;sulfanol

7-(aminomethyl)-3,4-dihydro-1H-quinolin-2-one;5,5-dimethylhexanoic acid;sulfanol (PubChem CID 170973995) has the molecular formula C18H30N2O4S and a molecular weight of 370.52 g/mol. Its IUPAC name is 7-(aminomethyl)-3,4-dihydro-1H-quinolin-2-one;5,5-dimethylhexanoic acid;sulfanol.

Molecular Properties

Compound Name7-(aminomethyl)-3,4-dihydro-1H-quinolin-2-one;5,5-dimethylhexanoic acid;sulfanol
PubChem CID170973995
Molecular FormulaC18H30N2O4S
Molecular Weight370.52 g/mol
Exact Mass370.19
IUPAC Name7-(aminomethyl)-3,4-dihydro-1H-quinolin-2-one;5,5-dimethylhexanoic acid;sulfanol
SMILESCC(C)(C)CCCC(=O)O.NCc1ccc2c(c1)NC(=O)CC2.OS
InChIInChI=1S/C10H12N2O.C8H16O2.H2OS/c11-6-7-1-2-8-3-4-10(13)12-9(8)5-7;1-8(2,3)6-4-5-7(9)10;1-2/h1-2,5H,3-4,6,11H2,(H,12,13);4-6H2,1-3H3,(H,9,10);1-2H
InChIKeyCCDYHCXCGUDQIJ-UHFFFAOYSA-N
XLogP3.71
TPSA112.65 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 7-(aminomethyl)-3,4-dihydro-1H-quinolin-2-one;5,5-dimethylhexanoic acid;sulfanol with MolForge

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Related Compounds

4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)butanoic acid
CID 117337941
2-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetic acid
CID 59398387
7-(4-hydroxybutyl)-3,4-dihydro-1H-quinolin-2-one
CID 129209031
7-(1-hydroxy-2-methylpropan-2-yl)-3,4-dihydro-1H-quinolin-2-one
CID 117312766
2-(2-oxo-1,3-dihydroindol-6-yl)acetic acid
CID 2750259
3,3-dimethylbutyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate
CID 78858511
4-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid
CID 115218529
7-[2-(1-aminocyclopropyl)ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 105488328
4-methyl-4-[(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]pentanoic acid
CID 119204206
7-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one
CID 117290752
3-amino-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)butanoic acid
CID 82480198
7-amino-N-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)heptanamide;hydrochloride
CID 119788407

Frequently Asked Questions

What is the IUPAC name of 7-(aminomethyl)-3,4-dihydro-1H-quinolin-2-one;5,5-dimethylhexanoic acid;sulfanol?
The IUPAC name of 7-(aminomethyl)-3,4-dihydro-1H-quinolin-2-one;5,5-dimethylhexanoic acid;sulfanol (CID 170973995) is 7-(aminomethyl)-3,4-dihydro-1H-quinolin-2-one;5,5-dimethylhexanoic acid;sulfanol.
What is the SMILES notation for 7-(aminomethyl)-3,4-dihydro-1H-quinolin-2-one;5,5-dimethylhexanoic acid;sulfanol?
The canonical SMILES for 7-(aminomethyl)-3,4-dihydro-1H-quinolin-2-one;5,5-dimethylhexanoic acid;sulfanol is CC(C)(C)CCCC(=O)O.NCc1ccc2c(c1)NC(=O)CC2.OS.
What is the InChIKey of 7-(aminomethyl)-3,4-dihydro-1H-quinolin-2-one;5,5-dimethylhexanoic acid;sulfanol?
The InChIKey is CCDYHCXCGUDQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O.C8H16O2.H2OS/c11-6-7-1-2-8-3-4-10(13)12-9(8)5-7;1-8(2,3)6-4-5-7(9)10;1-2/h1-2,5H,3-4,6,11H2,(H,12,13);4-6H2,1-3H3,(H,9,10);1-2H.
What are the key properties of 7-(aminomethyl)-3,4-dihydro-1H-quinolin-2-one;5,5-dimethylhexanoic acid;sulfanol?
7-(aminomethyl)-3,4-dihydro-1H-quinolin-2-one;5,5-dimethylhexanoic acid;sulfanol has a molecular weight of 370.52 g/mol, XLogP of 3.71, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(aminomethyl)-3,4-dihydro-1H-quinolin-2-one;5,5-dimethylhexanoic acid;sulfanol is sourced from PubChem (CID 170973995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).