N'-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]butanediamide

C26H31N3O4 — CID 23076756

IUPACN'-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]butanediamide
SMILESCOc1cc2c(c3c1OC(C)(C)C3)C(c1cccc(NC(=O)CCC(N)=O)c1)=NC(C)(C)C2
InChIInChI=1S/C26H31N3O4/c1-25(2)13-16-12-19(32-5)24-18(14-26(3,4)33-24)22(16)23(29-25)15-7-6-8-17(11-15)28-21(31)10-9-20(27)30/h6-8,11-12H,9-10,13-14H2,1-5H3,(H2,27,30)(H,28,31)
InChIKeyIFOSFNSSROLEDO-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.78
Rot. Bonds6

About N'-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]butanediamide

N'-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]butanediamide (PubChem CID 23076756) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is N'-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]butanediamide.

Molecular Properties

Compound NameN'-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]butanediamide
PubChem CID23076756
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC NameN'-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]butanediamide
SMILESCOc1cc2c(c3c1OC(C)(C)C3)C(c1cccc(NC(=O)CCC(N)=O)c1)=NC(C)(C)C2
InChIInChI=1S/C26H31N3O4/c1-25(2)13-16-12-19(32-5)24-18(14-26(3,4)33-24)22(16)23(29-25)15-7-6-8-17(11-15)28-21(31)10-9-20(27)30/h6-8,11-12H,9-10,13-14H2,1-5H3,(H2,27,30)(H,28,31)
InChIKeyIFOSFNSSROLEDO-UHFFFAOYSA-N
XLogP3.78
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]propanamide
CID 23076991
tert-butyl N-[3-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)anilino]-3-oxopropyl]carbamate
CID 86605068
2-chloro-N-[3-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]acetamide
CID 22344025
N-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]-2-[methyl-(2-oxopyrrolidin-3-yl)amino]acetamide
CID 22343810
methyl 5-acetamido-2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]benzoate
CID 139959683
6-methoxy-3,3,8,8-tetramethyl-1-(3-pyridin-2-ylphenyl)-4,9-dihydrofuro[2,3-h]isoquinoline
CID 22343794
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
ethyl (3,3,8,8-tetramethyl-1-phenyl-4,9-dihydrofuro[2,3-h]isoquinolin-6-yl) carbonate;hydrochloride
CID 139900656
1-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]imidazolidin-2-one
CID 22344067
6-methoxy-3,3,8,8-tetramethyl-1-(4-methylsulfinylphenyl)-4,9-dihydrofuro[2,3-h]isoquinoline
CID 22343852
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'-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]butanediamide?
The IUPAC name of N'-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]butanediamide (CID 23076756) is N'-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]butanediamide.
What is the SMILES notation for N'-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]butanediamide?
The canonical SMILES for N'-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]butanediamide is COc1cc2c(c3c1OC(C)(C)C3)C(c1cccc(NC(=O)CCC(N)=O)c1)=NC(C)(C)C2.
What is the InChIKey of N'-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]butanediamide?
The InChIKey is IFOSFNSSROLEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-25(2)13-16-12-19(32-5)24-18(14-26(3,4)33-24)22(16)23(29-25)15-7-6-8-17(11-15)28-21(31)10-9-20(27)30/h6-8,11-12H,9-10,13-14H2,1-5H3,(H2,27,30)(H,28,31).
What are the key properties of N'-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]butanediamide?
N'-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]butanediamide has a molecular weight of 449.55 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]butanediamide is sourced from PubChem (CID 23076756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).