prop-2-enyl N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]carbamate

C24H26N2O4 — CID 91290532

IUPACprop-2-enyl N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]carbamate
SMILESC=CCOC(=O)Nc1cccc(C(=O)CC2=NC(C)(C)Cc3ccc(OC)cc32)c1
InChIInChI=1S/C24H26N2O4/c1-5-11-30-23(28)25-18-8-6-7-16(12-18)22(27)14-21-20-13-19(29-4)10-9-17(20)15-24(2,3)26-21/h5-10,12-13H,1,11,14-15H2,2-4H3,(H,25,28)
InChIKeySWISSGYDISZTIR-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.83
Rot. Bonds7

About prop-2-enyl N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]carbamate

prop-2-enyl N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]carbamate (PubChem CID 91290532) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is prop-2-enyl N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]carbamate
PubChem CID91290532
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Nameprop-2-enyl N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]carbamate
SMILESC=CCOC(=O)Nc1cccc(C(=O)CC2=NC(C)(C)Cc3ccc(OC)cc32)c1
InChIInChI=1S/C24H26N2O4/c1-5-11-30-23(28)25-18-8-6-7-16(12-18)22(27)14-21-20-13-19(29-4)10-9-17(20)15-24(2,3)26-21/h5-10,12-13H,1,11,14-15H2,2-4H3,(H,25,28)
InChIKeySWISSGYDISZTIR-UHFFFAOYSA-N
XLogP4.83
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91178030
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpropanamide
CID 90769480
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylacetamide
CID 90994848
3,5-dichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91123213
2,4,5-trifluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 90696669
2,3-difluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91157801
2,4,6-trichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91445722
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 91606061
3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-pyridin-3-ylbenzamide
CID 91057585
3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-1-benzothiophene-2-carboxamide
CID 91297176
3-cyclopentyl-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]propanamide
CID 90723525
3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-methylbenzamide
CID 91565229

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]carbamate?
The IUPAC name of prop-2-enyl N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]carbamate (CID 91290532) is prop-2-enyl N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]carbamate?
The canonical SMILES for prop-2-enyl N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]carbamate is C=CCOC(=O)Nc1cccc(C(=O)CC2=NC(C)(C)Cc3ccc(OC)cc32)c1.
What is the InChIKey of prop-2-enyl N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]carbamate?
The InChIKey is SWISSGYDISZTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-5-11-30-23(28)25-18-8-6-7-16(12-18)22(27)14-21-20-13-19(29-4)10-9-17(20)15-24(2,3)26-21/h5-10,12-13H,1,11,14-15H2,2-4H3,(H,25,28).
What are the key properties of prop-2-enyl N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]carbamate?
prop-2-enyl N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]carbamate has a molecular weight of 406.48 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]carbamate is sourced from PubChem (CID 91290532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).