3-[ethyl-[4-[methyl(oxetan-3-yl)amino]cyclohexyl]amino]-N-[1-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzamide

C41H53N5O6 — CID 155147012

IUPAC3-[ethyl-[4-[methyl(oxetan-3-yl)amino]cyclohexyl]amino]-N-[1-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzamide
SMILESCCN(c1cc(-c2ccc3c(c2)NC(=O)C32CCOCC2)cc(C(=O)NC(C)c2c(OC)cc(C)[nH]c2=O)c1C)C1CCC(N(C)C2COC2)CC1
InChIInChI=1S/C41H53N5O6/c1-7-46(30-11-9-29(10-12-30)45(5)31-22-52-23-31)35-21-28(27-8-13-33-34(20-27)44-40(49)41(33)14-16-51-17-15-41)19-32(25(35)3)38(47)43-26(4)37-36(50-6)18-24(2)42-39(37)48/h8,13,18-21,26,29-31H,7,9-12,14-17,22-23H2,1-6H3,(H,42,48)(H,43,47)(H,44,49)
InChIKeyRHZWQBVEGCGUSZ-UHFFFAOYSA-N
MW711.90 g/mol
LogP5.63
Rot. Bonds10

About 3-[ethyl-[4-[methyl(oxetan-3-yl)amino]cyclohexyl]amino]-N-[1-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzamide

3-[ethyl-[4-[methyl(oxetan-3-yl)amino]cyclohexyl]amino]-N-[1-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzamide (PubChem CID 155147012) has the molecular formula C41H53N5O6 and a molecular weight of 711.90 g/mol. Its IUPAC name is 3-[ethyl-[4-[methyl(oxetan-3-yl)amino]cyclohexyl]amino]-N-[1-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzamide.

Molecular Properties

Compound Name3-[ethyl-[4-[methyl(oxetan-3-yl)amino]cyclohexyl]amino]-N-[1-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzamide
PubChem CID155147012
Molecular FormulaC41H53N5O6
Molecular Weight711.90 g/mol
Exact Mass711.40
IUPAC Name3-[ethyl-[4-[methyl(oxetan-3-yl)amino]cyclohexyl]amino]-N-[1-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzamide
SMILESCCN(c1cc(-c2ccc3c(c2)NC(=O)C32CCOCC2)cc(C(=O)NC(C)c2c(OC)cc(C)[nH]c2=O)c1C)C1CCC(N(C)C2COC2)CC1
InChIInChI=1S/C41H53N5O6/c1-7-46(30-11-9-29(10-12-30)45(5)31-22-52-23-31)35-21-28(27-8-13-33-34(20-27)44-40(49)41(33)14-16-51-17-15-41)19-32(25(35)3)38(47)43-26(4)37-36(50-6)18-24(2)42-39(37)48/h8,13,18-21,26,29-31H,7,9-12,14-17,22-23H2,1-6H3,(H,42,48)(H,43,47)(H,44,49)
InChIKeyRHZWQBVEGCGUSZ-UHFFFAOYSA-N
XLogP5.63
TPSA125.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.90
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[ethyl-[4-[methyl(oxetan-3-yl)amino]cyclohexyl]amino]-N-[1-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzamide with MolForge

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Related Compounds

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(piperidin-4-yl)amino]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzamide
CID 155147305
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzamide
CID 155153110
tert-butyl 6-[3-[ethyl(oxan-4-yl)amino]-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methylphenyl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate
CID 155152934
3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;tert-butyl 6-[3-[ethyl(oxan-4-yl)amino]-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methylphenyl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;3-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-piperidine]-6-yl)benzamide;3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-piperidine]-6-yl]benzoic acid
CID 163863335
3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methyl-2-oxospiro[indole-3,4'-oxane]-6-yl)benzamide
CID 155153000
3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzoic acid
CID 162705655
3-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1-methylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide
CID 155152982
potassium;6-bromo-1'-methylspiro[1H-indole-3,4'-piperidine]-2-one;bis(3-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1'-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-6-yl)benzamide);3-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;oxido-oxidooxy-oxophosphanium;potassiopotassium
CID 163777900
3-[ethyl(oxan-4-yl)amino]-5-(4'-fluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-2-methylbenzoic acid
CID 155152916
5-(1'-ethyl-2',6'-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-5-yl)-3-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 155147245
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-methyl-2-oxo-1'-propan-2-ylspiro[indole-3,4'-piperidine]-6-yl)benzamide
CID 162705625
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1'-ethyl-1-methyl-2-oxospiro[indole-3,4'-piperidine]-6-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 155152885

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[4-[methyl(oxetan-3-yl)amino]cyclohexyl]amino]-N-[1-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzamide?
The IUPAC name of 3-[ethyl-[4-[methyl(oxetan-3-yl)amino]cyclohexyl]amino]-N-[1-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzamide (CID 155147012) is 3-[ethyl-[4-[methyl(oxetan-3-yl)amino]cyclohexyl]amino]-N-[1-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzamide.
What is the SMILES notation for 3-[ethyl-[4-[methyl(oxetan-3-yl)amino]cyclohexyl]amino]-N-[1-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzamide?
The canonical SMILES for 3-[ethyl-[4-[methyl(oxetan-3-yl)amino]cyclohexyl]amino]-N-[1-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzamide is CCN(c1cc(-c2ccc3c(c2)NC(=O)C32CCOCC2)cc(C(=O)NC(C)c2c(OC)cc(C)[nH]c2=O)c1C)C1CCC(N(C)C2COC2)CC1.
What is the InChIKey of 3-[ethyl-[4-[methyl(oxetan-3-yl)amino]cyclohexyl]amino]-N-[1-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzamide?
The InChIKey is RHZWQBVEGCGUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53N5O6/c1-7-46(30-11-9-29(10-12-30)45(5)31-22-52-23-31)35-21-28(27-8-13-33-34(20-27)44-40(49)41(33)14-16-51-17-15-41)19-32(25(35)3)38(47)43-26(4)37-36(50-6)18-24(2)42-39(37)48/h8,13,18-21,26,29-31H,7,9-12,14-17,22-23H2,1-6H3,(H,42,48)(H,43,47)(H,44,49).
What are the key properties of 3-[ethyl-[4-[methyl(oxetan-3-yl)amino]cyclohexyl]amino]-N-[1-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzamide?
3-[ethyl-[4-[methyl(oxetan-3-yl)amino]cyclohexyl]amino]-N-[1-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzamide has a molecular weight of 711.90 g/mol, XLogP of 5.63, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[4-[methyl(oxetan-3-yl)amino]cyclohexyl]amino]-N-[1-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]-2-methyl-5-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)benzamide is sourced from PubChem (CID 155147012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).