4-(1-acetylspiro[2H-indole-3,4'-oxane]-6-yl)-3-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-2-methylbenzamide

C38H46N4O6 — CID 176535047

IUPAC4-(1-acetylspiro[2H-indole-3,4'-oxane]-6-yl)-3-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-2-methylbenzamide
SMILESCCN(c1c(-c2ccc3c(c2)N(C(C)=O)CC32CCOCC2)ccc(C(=O)NCC2=C(OC)C=C(C)NC2=C=O)c1C)C1CCOCC1
InChIInChI=1S/C38H46N4O6/c1-6-41(28-11-15-47-16-12-28)36-25(3)29(37(45)39-21-31-33(22-43)40-24(2)19-35(31)46-5)8-9-30(36)27-7-10-32-34(20-27)42(26(4)44)23-38(32)13-17-48-18-14-38/h7-10,19-20,28,40H,6,11-18,21,23H2,1-5H3,(H,39,45)
InChIKeyNTPCQUQZBPFAFO-UHFFFAOYSA-N
MW654.81 g/mol
LogP4.93
Rot. Bonds8

About 4-(1-acetylspiro[2H-indole-3,4'-oxane]-6-yl)-3-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-2-methylbenzamide

4-(1-acetylspiro[2H-indole-3,4'-oxane]-6-yl)-3-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-2-methylbenzamide (PubChem CID 176535047) has the molecular formula C38H46N4O6 and a molecular weight of 654.81 g/mol. Its IUPAC name is 4-(1-acetylspiro[2H-indole-3,4'-oxane]-6-yl)-3-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-2-methylbenzamide.

Molecular Properties

Compound Name4-(1-acetylspiro[2H-indole-3,4'-oxane]-6-yl)-3-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-2-methylbenzamide
PubChem CID176535047
Molecular FormulaC38H46N4O6
Molecular Weight654.81 g/mol
Exact Mass654.34
IUPAC Name4-(1-acetylspiro[2H-indole-3,4'-oxane]-6-yl)-3-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-2-methylbenzamide
SMILESCCN(c1c(-c2ccc3c(c2)N(C(C)=O)CC32CCOCC2)ccc(C(=O)NCC2=C(OC)C=C(C)NC2=C=O)c1C)C1CCOCC1
InChIInChI=1S/C38H46N4O6/c1-6-41(28-11-15-47-16-12-28)36-25(3)29(37(45)39-21-31-33(22-43)40-24(2)19-35(31)46-5)8-9-30(36)27-7-10-32-34(20-27)42(26(4)44)23-38(32)13-17-48-18-14-38/h7-10,19-20,28,40H,6,11-18,21,23H2,1-5H3,(H,39,45)
InChIKeyNTPCQUQZBPFAFO-UHFFFAOYSA-N
XLogP4.93
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.81
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-methyl-2-(trifluoromethyl)-1-benzofuran-4-carboxamide
CID 176519784
2-chloro-N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-[2-(oxomethylidene)-1-propylspiro[indole-3,4'-oxane]-6-yl]benzamide
CID 176530333
N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(oxomethylidene)-1-(3,3,3-trifluoropropyl)spiro[indole-3,4'-oxane]-6-yl]benzamide
CID 176530338
N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[1'-ethyl-1-methyl-2-(oxomethylidene)spiro[indole-3,4'-piperidine]-6-yl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 176525168
5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-2-(morpholin-4-ylmethyl)-1-benzofuran-4-carboxamide
CID 176527652
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[1-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide
CID 155147083
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
N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide
CID 163843077
4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylcarbamoyl]phenyl]phenyl]oxane-4-carboxylic acid
CID 155146808
2-chloro-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-(1-methyl-2-oxospiro[indole-3,4'-oxane]-6-yl)benzoic acid
CID 155147289
methyl 4-cyclobutyloxy-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
CID 175997171
3-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzamide;bis(N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methyl-3-(1-propan-2-ylspiro[2H-indole-3,4'-oxane]-6-yl)benzamide);1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2H-indole-3,4'-oxane]
CID 163530317

Frequently Asked Questions

What is the IUPAC name of 4-(1-acetylspiro[2H-indole-3,4'-oxane]-6-yl)-3-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-2-methylbenzamide?
The IUPAC name of 4-(1-acetylspiro[2H-indole-3,4'-oxane]-6-yl)-3-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-2-methylbenzamide (CID 176535047) is 4-(1-acetylspiro[2H-indole-3,4'-oxane]-6-yl)-3-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-2-methylbenzamide.
What is the SMILES notation for 4-(1-acetylspiro[2H-indole-3,4'-oxane]-6-yl)-3-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-2-methylbenzamide?
The canonical SMILES for 4-(1-acetylspiro[2H-indole-3,4'-oxane]-6-yl)-3-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-2-methylbenzamide is CCN(c1c(-c2ccc3c(c2)N(C(C)=O)CC32CCOCC2)ccc(C(=O)NCC2=C(OC)C=C(C)NC2=C=O)c1C)C1CCOCC1.
What is the InChIKey of 4-(1-acetylspiro[2H-indole-3,4'-oxane]-6-yl)-3-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-2-methylbenzamide?
The InChIKey is NTPCQUQZBPFAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4O6/c1-6-41(28-11-15-47-16-12-28)36-25(3)29(37(45)39-21-31-33(22-43)40-24(2)19-35(31)46-5)8-9-30(36)27-7-10-32-34(20-27)42(26(4)44)23-38(32)13-17-48-18-14-38/h7-10,19-20,28,40H,6,11-18,21,23H2,1-5H3,(H,39,45).
What are the key properties of 4-(1-acetylspiro[2H-indole-3,4'-oxane]-6-yl)-3-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-2-methylbenzamide?
4-(1-acetylspiro[2H-indole-3,4'-oxane]-6-yl)-3-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-2-methylbenzamide has a molecular weight of 654.81 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-acetylspiro[2H-indole-3,4'-oxane]-6-yl)-3-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-2-methylbenzamide is sourced from PubChem (CID 176535047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).