azane;4,4-dimethyl-2-(3-morpholin-4-ylphenyl)-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylic acid

C25H35N3O3 — CID 66587751

IUPACazane;4,4-dimethyl-2-(3-morpholin-4-ylphenyl)-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylic acid
SMILESCC(C)c1ccc2c(c1)C(C)(C)CC(c1cccc(N3CCOCC3)c1)N2C(=O)O.N
InChIInChI=1S/C25H32N2O3.H3N/c1-17(2)18-8-9-22-21(15-18)25(3,4)16-23(27(22)24(28)29)19-6-5-7-20(14-19)26-10-12-30-13-11-26;/h5-9,14-15,17,23H,10-13,16H2,1-4H3,(H,28,29);1H3
InChIKeyXFRXHEXNVDMQDC-UHFFFAOYSA-N
MW425.57 g/mol
LogP5.72
Rot. Bonds3

About azane;4,4-dimethyl-2-(3-morpholin-4-ylphenyl)-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylic acid

azane;4,4-dimethyl-2-(3-morpholin-4-ylphenyl)-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylic acid (PubChem CID 66587751) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is azane;4,4-dimethyl-2-(3-morpholin-4-ylphenyl)-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylic acid.

Molecular Properties

Compound Nameazane;4,4-dimethyl-2-(3-morpholin-4-ylphenyl)-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylic acid
PubChem CID66587751
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Nameazane;4,4-dimethyl-2-(3-morpholin-4-ylphenyl)-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylic acid
SMILESCC(C)c1ccc2c(c1)C(C)(C)CC(c1cccc(N3CCOCC3)c1)N2C(=O)O.N
InChIInChI=1S/C25H32N2O3.H3N/c1-17(2)18-8-9-22-21(15-18)25(3,4)16-23(27(22)24(28)29)19-6-5-7-20(14-19)26-10-12-30-13-11-26;/h5-9,14-15,17,23H,10-13,16H2,1-4H3,(H,28,29);1H3
InChIKeyXFRXHEXNVDMQDC-UHFFFAOYSA-N
XLogP5.72
TPSA88.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azane;4,4-dimethyl-2-(3-morpholin-4-ylphenyl)-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylic acid?
The IUPAC name of azane;4,4-dimethyl-2-(3-morpholin-4-ylphenyl)-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylic acid (CID 66587751) is azane;4,4-dimethyl-2-(3-morpholin-4-ylphenyl)-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylic acid.
What is the SMILES notation for azane;4,4-dimethyl-2-(3-morpholin-4-ylphenyl)-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylic acid?
The canonical SMILES for azane;4,4-dimethyl-2-(3-morpholin-4-ylphenyl)-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylic acid is CC(C)c1ccc2c(c1)C(C)(C)CC(c1cccc(N3CCOCC3)c1)N2C(=O)O.N.
What is the InChIKey of azane;4,4-dimethyl-2-(3-morpholin-4-ylphenyl)-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylic acid?
The InChIKey is XFRXHEXNVDMQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3.H3N/c1-17(2)18-8-9-22-21(15-18)25(3,4)16-23(27(22)24(28)29)19-6-5-7-20(14-19)26-10-12-30-13-11-26;/h5-9,14-15,17,23H,10-13,16H2,1-4H3,(H,28,29);1H3.
What are the key properties of azane;4,4-dimethyl-2-(3-morpholin-4-ylphenyl)-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylic acid?
azane;4,4-dimethyl-2-(3-morpholin-4-ylphenyl)-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylic acid has a molecular weight of 425.57 g/mol, XLogP of 5.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4,4-dimethyl-2-(3-morpholin-4-ylphenyl)-6-propan-2-yl-2,3-dihydroquinoline-1-carboxylic acid is sourced from PubChem (CID 66587751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).