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

C38H45F5N4O4 — CID 155147152

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[1-(2,2,3,3,3-pentafluoropropyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide
SMILESCCN(c1cc(-c2ccc3c(c2)N(CC(F)(F)C(F)(F)F)CC32CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C38H45F5N4O4/c1-5-47(28-8-12-50-13-9-28)32-19-27(17-29(25(32)4)34(48)44-20-30-23(2)16-24(3)45-35(30)49)26-6-7-31-33(18-26)46(22-37(39,40)38(41,42)43)21-36(31)10-14-51-15-11-36/h6-7,16-19,28H,5,8-15,20-22H2,1-4H3,(H,44,48)(H,45,49)
InChIKeyZGERAIYTMBMTAG-UHFFFAOYSA-N
MW716.79 g/mol
LogP6.97
Rot. Bonds9

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[1-(2,2,3,3,3-pentafluoropropyl)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-(2,2,3,3,3-pentafluoropropyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide (PubChem CID 155147152) has the molecular formula C38H45F5N4O4 and a molecular weight of 716.79 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-(2,2,3,3,3-pentafluoropropyl)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-(2,2,3,3,3-pentafluoropropyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide
PubChem CID155147152
Molecular FormulaC38H45F5N4O4
Molecular Weight716.79 g/mol
Exact Mass716.34
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[1-(2,2,3,3,3-pentafluoropropyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide
SMILESCCN(c1cc(-c2ccc3c(c2)N(CC(F)(F)C(F)(F)F)CC32CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C38H45F5N4O4/c1-5-47(28-8-12-50-13-9-28)32-19-27(17-29(25(32)4)34(48)44-20-30-23(2)16-24(3)45-35(30)49)26-6-7-31-33(18-26)46(22-37(39,40)38(41,42)43)21-36(31)10-14-51-15-11-36/h6-7,16-19,28H,5,8-15,20-22H2,1-4H3,(H,44,48)(H,45,49)
InChIKeyZGERAIYTMBMTAG-UHFFFAOYSA-N
XLogP6.97
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.79
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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

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Related Compounds

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CID 44250343
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-(morpholin-4-ylmethyl)phenyl]benzamide
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N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-1-propan-2-yl-2,3-dihydroindole-4-carboxamide
CID 134134857
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-1-(oxan-4-yl)-2,3-dihydroindole-4-carboxamide
CID 134137113
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[4-(morpholin-4-ylmethyl)phenyl]-1-(oxan-4-yl)-2,3-dihydroindole-4-carboxamide
CID 134143634
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
CID 135564171
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
5-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-fluorophenyl]ethenyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)methyl]benzamide
CID 156011534
5-[(E)-2-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]ethenyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)methyl]benzamide
CID 156013617

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-(2,2,3,3,3-pentafluoropropyl)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-(2,2,3,3,3-pentafluoropropyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide (CID 155147152) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[1-(2,2,3,3,3-pentafluoropropyl)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-(2,2,3,3,3-pentafluoropropyl)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-(2,2,3,3,3-pentafluoropropyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide is CCN(c1cc(-c2ccc3c(c2)N(CC(F)(F)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-(2,2,3,3,3-pentafluoropropyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide?
The InChIKey is ZGERAIYTMBMTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45F5N4O4/c1-5-47(28-8-12-50-13-9-28)32-19-27(17-29(25(32)4)34(48)44-20-30-23(2)16-24(3)45-35(30)49)26-6-7-31-33(18-26)46(22-37(39,40)38(41,42)43)21-36(31)10-14-51-15-11-36/h6-7,16-19,28H,5,8-15,20-22H2,1-4H3,(H,44,48)(H,45,49).
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-(2,2,3,3,3-pentafluoropropyl)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-(2,2,3,3,3-pentafluoropropyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide has a molecular weight of 716.79 g/mol, XLogP of 6.97, 9 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-(2,2,3,3,3-pentafluoropropyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide is sourced from PubChem (CID 155147152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).