7-[4-[[2-(2-methylthiophen-3-yl)cyclopropyl]methylamino]butoxy]-3,4-dihydro-1H-quinolin-2-one

C22H28N2O2S — CID 175164276

IUPAC7-[4-[[2-(2-methylthiophen-3-yl)cyclopropyl]methylamino]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1sccc1C1CC1CNCCCCOc1ccc2c(c1)NC(=O)CC2
InChIInChI=1S/C22H28N2O2S/c1-15-19(8-11-27-15)20-12-17(20)14-23-9-2-3-10-26-18-6-4-16-5-7-22(25)24-21(16)13-18/h4,6,8,11,13,17,20,23H,2-3,5,7,9-10,12,14H2,1H3,(H,24,25)
InChIKeyRBZGESJLJOZHJQ-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.49
Rot. Bonds9

About 7-[4-[[2-(2-methylthiophen-3-yl)cyclopropyl]methylamino]butoxy]-3,4-dihydro-1H-quinolin-2-one

7-[4-[[2-(2-methylthiophen-3-yl)cyclopropyl]methylamino]butoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 175164276) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 7-[4-[[2-(2-methylthiophen-3-yl)cyclopropyl]methylamino]butoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[[2-(2-methylthiophen-3-yl)cyclopropyl]methylamino]butoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID175164276
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name7-[4-[[2-(2-methylthiophen-3-yl)cyclopropyl]methylamino]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1sccc1C1CC1CNCCCCOc1ccc2c(c1)NC(=O)CC2
InChIInChI=1S/C22H28N2O2S/c1-15-19(8-11-27-15)20-12-17(20)14-23-9-2-3-10-26-18-6-4-16-5-7-22(25)24-21(16)13-18/h4,6,8,11,13,17,20,23H,2-3,5,7,9-10,12,14H2,1H3,(H,24,25)
InChIKeyRBZGESJLJOZHJQ-UHFFFAOYSA-N
XLogP4.49
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 7-[4-[[2-(2-methylthiophen-3-yl)cyclopropyl]methylamino]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[4-[[2-(2-methylthiophen-3-yl)cyclopropyl]methylamino]butoxy]-3,4-dihydro-1H-quinolin-2-one (CID 175164276) is 7-[4-[[2-(2-methylthiophen-3-yl)cyclopropyl]methylamino]butoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-[[2-(2-methylthiophen-3-yl)cyclopropyl]methylamino]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[4-[[2-(2-methylthiophen-3-yl)cyclopropyl]methylamino]butoxy]-3,4-dihydro-1H-quinolin-2-one is Cc1sccc1C1CC1CNCCCCOc1ccc2c(c1)NC(=O)CC2.
What is the InChIKey of 7-[4-[[2-(2-methylthiophen-3-yl)cyclopropyl]methylamino]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is RBZGESJLJOZHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-15-19(8-11-27-15)20-12-17(20)14-23-9-2-3-10-26-18-6-4-16-5-7-22(25)24-21(16)13-18/h4,6,8,11,13,17,20,23H,2-3,5,7,9-10,12,14H2,1H3,(H,24,25).
What are the key properties of 7-[4-[[2-(2-methylthiophen-3-yl)cyclopropyl]methylamino]butoxy]-3,4-dihydro-1H-quinolin-2-one?
7-[4-[[2-(2-methylthiophen-3-yl)cyclopropyl]methylamino]butoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 384.55 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[2-(2-methylthiophen-3-yl)cyclopropyl]methylamino]butoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 175164276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).