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

C25H31N3O3 — CID 23076991

IUPAC3-amino-N-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]propanamide
SMILESCOc1cc2c(c3c1OC(C)(C)C3)C(c1cccc(NC(=O)CCN)c1)=NC(C)(C)C2
InChIInChI=1S/C25H31N3O3/c1-24(2)13-16-12-19(30-5)23-18(14-25(3,4)31-23)21(16)22(28-24)15-7-6-8-17(11-15)27-20(29)9-10-26/h6-8,11-12H,9-10,13-14,26H2,1-5H3,(H,27,29)
InChIKeyHRNXAGIUXJCACH-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.87
Rot. Bonds5

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

3-amino-N-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]propanamide (PubChem CID 23076991) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 3-amino-N-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]propanamide
PubChem CID23076991
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name3-amino-N-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]propanamide
SMILESCOc1cc2c(c3c1OC(C)(C)C3)C(c1cccc(NC(=O)CCN)c1)=NC(C)(C)C2
InChIInChI=1S/C25H31N3O3/c1-24(2)13-16-12-19(30-5)23-18(14-25(3,4)31-23)21(16)22(28-24)15-7-6-8-17(11-15)27-20(29)9-10-26/h6-8,11-12H,9-10,13-14,26H2,1-5H3,(H,27,29)
InChIKeyHRNXAGIUXJCACH-UHFFFAOYSA-N
XLogP3.87
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]butanediamide
CID 23076756
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 (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
(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-phenylmethanone
CID 22344292

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]propanamide?
The IUPAC name of 3-amino-N-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]propanamide (CID 23076991) is 3-amino-N-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]propanamide.
What is the SMILES notation for 3-amino-N-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]propanamide?
The canonical SMILES for 3-amino-N-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]propanamide is COc1cc2c(c3c1OC(C)(C)C3)C(c1cccc(NC(=O)CCN)c1)=NC(C)(C)C2.
What is the InChIKey of 3-amino-N-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]propanamide?
The InChIKey is HRNXAGIUXJCACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-24(2)13-16-12-19(30-5)23-18(14-25(3,4)31-23)21(16)22(28-24)15-7-6-8-17(11-15)27-20(29)9-10-26/h6-8,11-12H,9-10,13-14,26H2,1-5H3,(H,27,29).
What are the key properties of 3-amino-N-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]propanamide?
3-amino-N-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]propanamide has a molecular weight of 421.54 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]propanamide is sourced from PubChem (CID 23076991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).