(2S)-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxolane-2-carboxamide

C28H34FN3O5 — CID 26353471

IUPAC(2S)-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxolane-2-carboxamide
SMILESCOc1cc2nc(N(C)C)c(CN(CCc3ccc(F)cc3)C(=O)[C@@H]3CCCO3)cc2c(OC)c1OC
InChIInChI=1S/C28H34FN3O5/c1-31(2)27-19(15-21-22(30-27)16-24(34-3)26(36-5)25(21)35-4)17-32(28(33)23-7-6-14-37-23)13-12-18-8-10-20(29)11-9-18/h8-11,15-16,23H,6-7,12-14,17H2,1-5H3/t23-/m0/s1
InChIKeyXIRNNZVTONFOML-QHCPKHFHSA-N
MW511.59 g/mol
LogP4.22
Rot. Bonds10

About (2S)-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxolane-2-carboxamide

(2S)-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxolane-2-carboxamide (PubChem CID 26353471) has the molecular formula C28H34FN3O5 and a molecular weight of 511.59 g/mol. Its IUPAC name is (2S)-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxolane-2-carboxamide
PubChem CID26353471
Molecular FormulaC28H34FN3O5
Molecular Weight511.59 g/mol
Exact Mass511.25
IUPAC Name(2S)-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxolane-2-carboxamide
SMILESCOc1cc2nc(N(C)C)c(CN(CCc3ccc(F)cc3)C(=O)[C@@H]3CCCO3)cc2c(OC)c1OC
InChIInChI=1S/C28H34FN3O5/c1-31(2)27-19(15-21-22(30-27)16-24(34-3)26(36-5)25(21)35-4)17-32(28(33)23-7-6-14-37-23)13-12-18-8-10-20(29)11-9-18/h8-11,15-16,23H,6-7,12-14,17H2,1-5H3/t23-/m0/s1
InChIKeyXIRNNZVTONFOML-QHCPKHFHSA-N
XLogP4.22
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxolane-2-carboxamide (CID 26353471) is (2S)-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxolane-2-carboxamide is COc1cc2nc(N(C)C)c(CN(CCc3ccc(F)cc3)C(=O)[C@@H]3CCCO3)cc2c(OC)c1OC.
What is the InChIKey of (2S)-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxolane-2-carboxamide?
The InChIKey is XIRNNZVTONFOML-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H34FN3O5/c1-31(2)27-19(15-21-22(30-27)16-24(34-3)26(36-5)25(21)35-4)17-32(28(33)23-7-6-14-37-23)13-12-18-8-10-20(29)11-9-18/h8-11,15-16,23H,6-7,12-14,17H2,1-5H3/t23-/m0/s1.
What are the key properties of (2S)-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxolane-2-carboxamide?
(2S)-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxolane-2-carboxamide has a molecular weight of 511.59 g/mol, XLogP of 4.22, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxolane-2-carboxamide is sourced from PubChem (CID 26353471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).