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

C27H27N3O3 — CID 69212628

IUPAC4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(pyridin-3-ylmethyl)benzamide
SMILESCOc1ccc2c(c1)/C(=C/C(=O)c1ccc(C(=O)NCc3cccnc3)cc1)NC(C)(C)C2
InChIInChI=1S/C27H27N3O3/c1-27(2)15-21-10-11-22(33-3)13-23(21)24(30-27)14-25(31)19-6-8-20(9-7-19)26(32)29-17-18-5-4-12-28-16-18/h4-14,16,30H,15,17H2,1-3H3,(H,29,32)/b24-14-
InChIKeyTVBHIZANASHSIB-OYKKKHCWSA-N
MW441.53 g/mol
LogP4.17
Rot. Bonds6

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

4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 69212628) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID69212628
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(pyridin-3-ylmethyl)benzamide
SMILESCOc1ccc2c(c1)/C(=C/C(=O)c1ccc(C(=O)NCc3cccnc3)cc1)NC(C)(C)C2
InChIInChI=1S/C27H27N3O3/c1-27(2)15-21-10-11-22(33-3)13-23(21)24(30-27)14-25(31)19-6-8-20(9-7-19)26(32)29-17-18-5-4-12-28-16-18/h4-14,16,30H,15,17H2,1-3H3,(H,29,32)/b24-14-
InChIKeyTVBHIZANASHSIB-OYKKKHCWSA-N
XLogP4.17
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.17
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

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-pyridin-2-ylethyl)benzamide
CID 69214758
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
N-benzyl-4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide
CID 69215339
4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide
CID 69213873
4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-quinolin-6-ylbenzamide
CID 69211627
benzyl N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate
CID 69215326
N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-pentylbenzamide
CID 69210916
3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzoic acid
CID 69211939
2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(4-nitrophenyl)ethanone
CID 69215713
2-methoxy-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]acetamide
CID 69214695

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(pyridin-3-ylmethyl)benzamide (CID 69212628) is 4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(pyridin-3-ylmethyl)benzamide is COc1ccc2c(c1)/C(=C/C(=O)c1ccc(C(=O)NCc3cccnc3)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-(pyridin-3-ylmethyl)benzamide?
The InChIKey is TVBHIZANASHSIB-OYKKKHCWSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-27(2)15-21-10-11-22(33-3)13-23(21)24(30-27)14-25(31)19-6-8-20(9-7-19)26(32)29-17-18-5-4-12-28-16-18/h4-14,16,30H,15,17H2,1-3H3,(H,29,32)/b24-14-.
What are the key properties of 4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(pyridin-3-ylmethyl)benzamide?
4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 441.53 g/mol, XLogP of 4.17, 6 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-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 69212628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).