N-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-methoxy-3,3,8,8-tetramethyl-4-oxo-9H-furo[2,3-h]isoquinolin-1-yl)benzamide

C27H31N3O5 — CID 22343792

IUPACN-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-methoxy-3,3,8,8-tetramethyl-4-oxo-9H-furo[2,3-h]isoquinolin-1-yl)benzamide
SMILESCOc1cc2c(c3c1OC(C)(C)C3)C(c1cccc(C(=O)NC(C)(C)C(N)=O)c1)=NC(C)(C)C2=O
InChIInChI=1S/C27H31N3O5/c1-25(2)13-17-19-16(12-18(34-7)21(17)35-25)22(31)26(3,4)29-20(19)14-9-8-10-15(11-14)23(32)30-27(5,6)24(28)33/h8-12H,13H2,1-7H3,(H2,28,33)(H,30,32)
InChIKeyYKVCXAPRJFFIDQ-UHFFFAOYSA-N
MW477.56 g/mol
LogP3.21
Rot. Bonds5

About N-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-methoxy-3,3,8,8-tetramethyl-4-oxo-9H-furo[2,3-h]isoquinolin-1-yl)benzamide

N-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-methoxy-3,3,8,8-tetramethyl-4-oxo-9H-furo[2,3-h]isoquinolin-1-yl)benzamide (PubChem CID 22343792) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is N-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-methoxy-3,3,8,8-tetramethyl-4-oxo-9H-furo[2,3-h]isoquinolin-1-yl)benzamide.

Molecular Properties

Compound NameN-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-methoxy-3,3,8,8-tetramethyl-4-oxo-9H-furo[2,3-h]isoquinolin-1-yl)benzamide
PubChem CID22343792
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC NameN-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-methoxy-3,3,8,8-tetramethyl-4-oxo-9H-furo[2,3-h]isoquinolin-1-yl)benzamide
SMILESCOc1cc2c(c3c1OC(C)(C)C3)C(c1cccc(C(=O)NC(C)(C)C(N)=O)c1)=NC(C)(C)C2=O
InChIInChI=1S/C27H31N3O5/c1-25(2)13-17-19-16(12-18(34-7)21(17)35-25)22(31)26(3,4)29-20(19)14-9-8-10-15(11-14)23(32)30-27(5,6)24(28)33/h8-12H,13H2,1-7H3,(H2,28,33)(H,30,32)
InChIKeyYKVCXAPRJFFIDQ-UHFFFAOYSA-N
XLogP3.21
TPSA120.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-methoxy-3,3,8,8-tetramethyl-4-oxo-9H-furo[2,3-h]isoquinolin-1-yl)benzamide with MolForge

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Related Compounds

2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]-2-methylpropanoic acid
CID 22343838
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzamide
CID 22344223
6-methoxy-3,3,8,8-tetramethyl-1-(3-methylsulfonylphenyl)-4,9-dihydrofuro[2,3-h]isoquinoline
CID 22343940
6-methoxy-3,3,8,8-tetramethyl-1-(3-methylsulfanylphenyl)-4,9-dihydrofuro[2,3-h]isoquinoline
CID 22343964
N-[4-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]phenyl]methanesulfonamide
CID 22344007
2-[5-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-oxo-1-pyridinyl]pyridine-4-carboxylic acid
CID 22344197
1-(3-bromophenyl)-6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-4-ol
CID 22343895
1-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]imidazolidin-2-one
CID 22344067
methyl 2-(4-acetamidophenyl)-4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate
CID 139959628
ethyl N-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]-N-pyridin-2-ylcarbamate
CID 91472026
(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-phenylmethanone
CID 22344292
6-methoxy-3,3,8,8-tetramethyl-1-(4-pyridin-2-ylphenyl)-4,9-dihydrofuro[2,3-h]isoquinoline
CID 22343946

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-methoxy-3,3,8,8-tetramethyl-4-oxo-9H-furo[2,3-h]isoquinolin-1-yl)benzamide?
The IUPAC name of N-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-methoxy-3,3,8,8-tetramethyl-4-oxo-9H-furo[2,3-h]isoquinolin-1-yl)benzamide (CID 22343792) is N-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-methoxy-3,3,8,8-tetramethyl-4-oxo-9H-furo[2,3-h]isoquinolin-1-yl)benzamide.
What is the SMILES notation for N-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-methoxy-3,3,8,8-tetramethyl-4-oxo-9H-furo[2,3-h]isoquinolin-1-yl)benzamide?
The canonical SMILES for N-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-methoxy-3,3,8,8-tetramethyl-4-oxo-9H-furo[2,3-h]isoquinolin-1-yl)benzamide is COc1cc2c(c3c1OC(C)(C)C3)C(c1cccc(C(=O)NC(C)(C)C(N)=O)c1)=NC(C)(C)C2=O.
What is the InChIKey of N-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-methoxy-3,3,8,8-tetramethyl-4-oxo-9H-furo[2,3-h]isoquinolin-1-yl)benzamide?
The InChIKey is YKVCXAPRJFFIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-25(2)13-17-19-16(12-18(34-7)21(17)35-25)22(31)26(3,4)29-20(19)14-9-8-10-15(11-14)23(32)30-27(5,6)24(28)33/h8-12H,13H2,1-7H3,(H2,28,33)(H,30,32).
What are the key properties of N-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-methoxy-3,3,8,8-tetramethyl-4-oxo-9H-furo[2,3-h]isoquinolin-1-yl)benzamide?
N-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-methoxy-3,3,8,8-tetramethyl-4-oxo-9H-furo[2,3-h]isoquinolin-1-yl)benzamide has a molecular weight of 477.56 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-methoxy-3,3,8,8-tetramethyl-4-oxo-9H-furo[2,3-h]isoquinolin-1-yl)benzamide is sourced from PubChem (CID 22343792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).