1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N,N-dimethyl-4-oxoquinoline-3-carboxamide

C31H33F3N8O3S — CID 59617646

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N,N-dimethyl-4-oxoquinoline-3-carboxamide
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)N(C)C)cn3CC2CN3CCN2CC3)cn1
InChIInChI=1S/C31H33F3N8O3S/c1-4-35-30(45)38-26-12-20(28-37-25(17-46-28)31(32,33)34)22(13-36-26)18-5-6-24-21(11-18)27(43)23(29(44)39(2)3)16-42(24)15-19-14-40-7-9-41(19)10-8-40/h5-6,11-13,16-17,19H,4,7-10,14-15H2,1-3H3,(H2,35,36,38,45)
InChIKeyIHPVCTLRXLLDHN-UHFFFAOYSA-N
MW654.72 g/mol
LogP4.05
Rot. Bonds7

About 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N,N-dimethyl-4-oxoquinoline-3-carboxamide

1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N,N-dimethyl-4-oxoquinoline-3-carboxamide (PubChem CID 59617646) has the molecular formula C31H33F3N8O3S and a molecular weight of 654.72 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N,N-dimethyl-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N,N-dimethyl-4-oxoquinoline-3-carboxamide
PubChem CID59617646
Molecular FormulaC31H33F3N8O3S
Molecular Weight654.72 g/mol
Exact Mass654.23
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N,N-dimethyl-4-oxoquinoline-3-carboxamide
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)N(C)C)cn3CC2CN3CCN2CC3)cn1
InChIInChI=1S/C31H33F3N8O3S/c1-4-35-30(45)38-26-12-20(28-37-25(17-46-28)31(32,33)34)22(13-36-26)18-5-6-24-21(11-18)27(43)23(29(44)39(2)3)16-42(24)15-19-14-40-7-9-41(19)10-8-40/h5-6,11-13,16-17,19H,4,7-10,14-15H2,1-3H3,(H2,35,36,38,45)
InChIKeyIHPVCTLRXLLDHN-UHFFFAOYSA-N
XLogP4.05
TPSA115.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.72
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N,N-dimethyl-4-oxoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N,N-dimethyl-4-oxoquinoline-3-carboxamide?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N,N-dimethyl-4-oxoquinoline-3-carboxamide (CID 59617646) is 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N,N-dimethyl-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N,N-dimethyl-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N,N-dimethyl-4-oxoquinoline-3-carboxamide is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)N(C)C)cn3CC2CN3CCN2CC3)cn1.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N,N-dimethyl-4-oxoquinoline-3-carboxamide?
The InChIKey is IHPVCTLRXLLDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N8O3S/c1-4-35-30(45)38-26-12-20(28-37-25(17-46-28)31(32,33)34)22(13-36-26)18-5-6-24-21(11-18)27(43)23(29(44)39(2)3)16-42(24)15-19-14-40-7-9-41(19)10-8-40/h5-6,11-13,16-17,19H,4,7-10,14-15H2,1-3H3,(H2,35,36,38,45).
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N,N-dimethyl-4-oxoquinoline-3-carboxamide?
1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N,N-dimethyl-4-oxoquinoline-3-carboxamide has a molecular weight of 654.72 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N,N-dimethyl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 59617646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).