N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide

C37H43F3N4O5 — CID 155152903

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide
SMILESCCN(c1cc(-c2ccc3c(c2)N(C(=O)C(F)(F)F)CC32CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C37H43F3N4O5/c1-5-43(27-8-12-48-13-9-27)31-19-26(17-28(24(31)4)33(45)41-20-29-22(2)16-23(3)42-34(29)46)25-6-7-30-32(18-25)44(35(47)37(38,39)40)21-36(30)10-14-49-15-11-36/h6-7,16-19,27H,5,8-15,20-21H2,1-4H3,(H,41,45)(H,42,46)
InChIKeyZHCQXJIEUPWFNR-UHFFFAOYSA-N
MW680.77 g/mol
LogP5.86
Rot. Bonds7

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide (PubChem CID 155152903) has the molecular formula C37H43F3N4O5 and a molecular weight of 680.77 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide
PubChem CID155152903
Molecular FormulaC37H43F3N4O5
Molecular Weight680.77 g/mol
Exact Mass680.32
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide
SMILESCCN(c1cc(-c2ccc3c(c2)N(C(=O)C(F)(F)F)CC32CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C37H43F3N4O5/c1-5-43(27-8-12-48-13-9-27)31-19-26(17-28(24(31)4)33(45)41-20-29-22(2)16-23(3)42-34(29)46)25-6-7-30-32(18-25)44(35(47)37(38,39)40)21-36(30)10-14-49-15-11-36/h6-7,16-19,27H,5,8-15,20-21H2,1-4H3,(H,41,45)(H,42,46)
InChIKeyZHCQXJIEUPWFNR-UHFFFAOYSA-N
XLogP5.86
TPSA103.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.77
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 118095629
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CID 134139550
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3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
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3-[ethyl(oxan-4-yl)amino]-5-[(E)-2-[3-fluoro-4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]phenyl]ethenyl]-2-methyl-N-[(4-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)methyl]benzamide
CID 156009836

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide (CID 155152903) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide is CCN(c1cc(-c2ccc3c(c2)N(C(=O)C(F)(F)F)CC32CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide?
The InChIKey is ZHCQXJIEUPWFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F3N4O5/c1-5-43(27-8-12-48-13-9-27)31-19-26(17-28(24(31)4)33(45)41-20-29-22(2)16-23(3)42-34(29)46)25-6-7-30-32(18-25)44(35(47)37(38,39)40)21-36(30)10-14-49-15-11-36/h6-7,16-19,27H,5,8-15,20-21H2,1-4H3,(H,41,45)(H,42,46).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide has a molecular weight of 680.77 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide is sourced from PubChem (CID 155152903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).