4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2-pyridin-2-ylethyl)benzamide

C28H29N3O3 — CID 69214758

IUPAC4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2-pyridin-2-ylethyl)benzamide
SMILESCOc1ccc2c(c1)/C(=C/C(=O)c1ccc(C(=O)NCCc3ccccn3)cc1)NC(C)(C)C2
InChIInChI=1S/C28H29N3O3/c1-28(2)18-21-11-12-23(34-3)16-24(21)25(31-28)17-26(32)19-7-9-20(10-8-19)27(33)30-15-13-22-6-4-5-14-29-22/h4-12,14,16-17,31H,13,15,18H2,1-3H3,(H,30,33)/b25-17-
InChIKeyVXQIPRPQPKEXPH-UQQQWYQISA-N
MW455.56 g/mol
LogP4.21
Rot. Bonds7

About 4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2-pyridin-2-ylethyl)benzamide

4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 69214758) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2-pyridin-2-ylethyl)benzamide.

Molecular Properties

Compound Name4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2-pyridin-2-ylethyl)benzamide
PubChem CID69214758
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2-pyridin-2-ylethyl)benzamide
SMILESCOc1ccc2c(c1)/C(=C/C(=O)c1ccc(C(=O)NCCc3ccccn3)cc1)NC(C)(C)C2
InChIInChI=1S/C28H29N3O3/c1-28(2)18-21-11-12-23(34-3)16-24(21)25(31-28)17-26(32)19-7-9-20(10-8-19)27(33)30-15-13-22-6-4-5-14-29-22/h4-12,14,16-17,31H,13,15,18H2,1-3H3,(H,30,33)/b25-17-
InChIKeyVXQIPRPQPKEXPH-UQQQWYQISA-N
XLogP4.21
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(pyridin-3-ylmethyl)benzamide
CID 69212628
N-(2,2-dimethylpropyl)-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzamide
CID 69213366
4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 69212558
4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-propan-2-ylbenzamide
CID 69211900
4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(4-methoxyphenyl)benzamide
CID 69211691
4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-quinolin-6-ylbenzamide
CID 69211627
2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(4-nitrophenyl)ethanone
CID 69215713
benzyl N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate
CID 69215326
N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-propylbenzamide
CID 69214233
4-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide
CID 69209550
N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-methylbenzamide
CID 69211203
4-cyano-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide
CID 69213605

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2-pyridin-2-ylethyl)benzamide?
The IUPAC name of 4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2-pyridin-2-ylethyl)benzamide (CID 69214758) is 4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2-pyridin-2-ylethyl)benzamide.
What is the SMILES notation for 4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2-pyridin-2-ylethyl)benzamide?
The canonical SMILES for 4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2-pyridin-2-ylethyl)benzamide is COc1ccc2c(c1)/C(=C/C(=O)c1ccc(C(=O)NCCc3ccccn3)cc1)NC(C)(C)C2.
What is the InChIKey of 4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2-pyridin-2-ylethyl)benzamide?
The InChIKey is VXQIPRPQPKEXPH-UQQQWYQISA-N. The full InChI is InChI=1S/C28H29N3O3/c1-28(2)18-21-11-12-23(34-3)16-24(21)25(31-28)17-26(32)19-7-9-20(10-8-19)27(33)30-15-13-22-6-4-5-14-29-22/h4-12,14,16-17,31H,13,15,18H2,1-3H3,(H,30,33)/b25-17-.
What are the key properties of 4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2-pyridin-2-ylethyl)benzamide?
4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 455.56 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 69214758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).