10-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one

C35H40FN5O3S — CID 58044113

IUPAC10-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one
SMILESCCc1c(-c2cc(Nc3ccc(OCCN(C)C)cn3)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3c2CC(C)(C)C3)C1=O
InChIInChI=1S/C35H40FN5O3S/c1-7-24-26(21-14-28(33(42)40(6)20-21)38-31-9-8-23(19-37-31)44-13-12-39(4)5)15-22(36)16-29(24)41-11-10-25-27-17-35(2,3)18-30(27)45-32(25)34(41)43/h8-9,14-16,19-20H,7,10-13,17-18H2,1-6H3,(H,37,38)
InChIKeyMIZLSOYXLXPXII-UHFFFAOYSA-N
MW629.80 g/mol
LogP6.22
Rot. Bonds9

About 10-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one

10-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one (PubChem CID 58044113) has the molecular formula C35H40FN5O3S and a molecular weight of 629.80 g/mol. Its IUPAC name is 10-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one.

Molecular Properties

Compound Name10-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one
PubChem CID58044113
Molecular FormulaC35H40FN5O3S
Molecular Weight629.80 g/mol
Exact Mass629.28
IUPAC Name10-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one
SMILESCCc1c(-c2cc(Nc3ccc(OCCN(C)C)cn3)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3c2CC(C)(C)C3)C1=O
InChIInChI=1S/C35H40FN5O3S/c1-7-24-26(21-14-28(33(42)40(6)20-21)38-31-9-8-23(19-37-31)44-13-12-39(4)5)15-22(36)16-29(24)41-11-10-25-27-17-35(2,3)18-30(27)45-32(25)34(41)43/h8-9,14-16,19-20H,7,10-13,17-18H2,1-6H3,(H,37,38)
InChIKeyMIZLSOYXLXPXII-UHFFFAOYSA-N
XLogP6.22
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.80
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 10-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one?
The IUPAC name of 10-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one (CID 58044113) is 10-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one.
What is the SMILES notation for 10-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one?
The canonical SMILES for 10-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one is CCc1c(-c2cc(Nc3ccc(OCCN(C)C)cn3)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3c2CC(C)(C)C3)C1=O.
What is the InChIKey of 10-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one?
The InChIKey is MIZLSOYXLXPXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN5O3S/c1-7-24-26(21-14-28(33(42)40(6)20-21)38-31-9-8-23(19-37-31)44-13-12-39(4)5)15-22(36)16-29(24)41-11-10-25-27-17-35(2,3)18-30(27)45-32(25)34(41)43/h8-9,14-16,19-20H,7,10-13,17-18H2,1-6H3,(H,37,38).
What are the key properties of 10-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one?
10-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one has a molecular weight of 629.80 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one is sourced from PubChem (CID 58044113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).