2-[[4-(dimethylamino)oxan-4-yl]methylamino]-4-methylquinoline-3-carboxylic acid

C19H25N3O3 — CID 167769158

IUPAC2-[[4-(dimethylamino)oxan-4-yl]methylamino]-4-methylquinoline-3-carboxylic acid
SMILESCc1c(C(=O)O)c(NCC2(N(C)C)CCOCC2)nc2ccccc12
InChIInChI=1S/C19H25N3O3/c1-13-14-6-4-5-7-15(14)21-17(16(13)18(23)24)20-12-19(22(2)3)8-10-25-11-9-19/h4-7H,8-12H2,1-3H3,(H,20,21)(H,23,24)
InChIKeyKUDRSCDLGHAOOM-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.76
Rot. Bonds5

About 2-[[4-(dimethylamino)oxan-4-yl]methylamino]-4-methylquinoline-3-carboxylic acid

2-[[4-(dimethylamino)oxan-4-yl]methylamino]-4-methylquinoline-3-carboxylic acid (PubChem CID 167769158) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)oxan-4-yl]methylamino]-4-methylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(dimethylamino)oxan-4-yl]methylamino]-4-methylquinoline-3-carboxylic acid
PubChem CID167769158
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name2-[[4-(dimethylamino)oxan-4-yl]methylamino]-4-methylquinoline-3-carboxylic acid
SMILESCc1c(C(=O)O)c(NCC2(N(C)C)CCOCC2)nc2ccccc12
InChIInChI=1S/C19H25N3O3/c1-13-14-6-4-5-7-15(14)21-17(16(13)18(23)24)20-12-19(22(2)3)8-10-25-11-9-19/h4-7H,8-12H2,1-3H3,(H,20,21)(H,23,24)
InChIKeyKUDRSCDLGHAOOM-UHFFFAOYSA-N
XLogP2.76
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)oxan-4-yl]methylamino]-4-methylquinoline-3-carboxylic acid?
The IUPAC name of 2-[[4-(dimethylamino)oxan-4-yl]methylamino]-4-methylquinoline-3-carboxylic acid (CID 167769158) is 2-[[4-(dimethylamino)oxan-4-yl]methylamino]-4-methylquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[[4-(dimethylamino)oxan-4-yl]methylamino]-4-methylquinoline-3-carboxylic acid?
The canonical SMILES for 2-[[4-(dimethylamino)oxan-4-yl]methylamino]-4-methylquinoline-3-carboxylic acid is Cc1c(C(=O)O)c(NCC2(N(C)C)CCOCC2)nc2ccccc12.
What is the InChIKey of 2-[[4-(dimethylamino)oxan-4-yl]methylamino]-4-methylquinoline-3-carboxylic acid?
The InChIKey is KUDRSCDLGHAOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-13-14-6-4-5-7-15(14)21-17(16(13)18(23)24)20-12-19(22(2)3)8-10-25-11-9-19/h4-7H,8-12H2,1-3H3,(H,20,21)(H,23,24).
What are the key properties of 2-[[4-(dimethylamino)oxan-4-yl]methylamino]-4-methylquinoline-3-carboxylic acid?
2-[[4-(dimethylamino)oxan-4-yl]methylamino]-4-methylquinoline-3-carboxylic acid has a molecular weight of 343.43 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)oxan-4-yl]methylamino]-4-methylquinoline-3-carboxylic acid is sourced from PubChem (CID 167769158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).