N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]cyclobutanecarboxamide

C25H28N2O3 — CID 69214606

IUPACN-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]cyclobutanecarboxamide
SMILESCOc1ccc2c(c1)/C(=C/C(=O)c1ccc(NC(=O)C3CCC3)cc1)NC(C)(C)C2
InChIInChI=1S/C25H28N2O3/c1-25(2)15-18-9-12-20(30-3)13-21(18)22(27-25)14-23(28)16-7-10-19(11-8-16)26-24(29)17-5-4-6-17/h7-14,17,27H,4-6,15H2,1-3H3,(H,26,29)/b22-14-
InChIKeyFABCUCNOPSQZER-HMAPJEAMSA-N
MW404.51 g/mol
LogP4.58
Rot. Bonds5

About N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]cyclobutanecarboxamide

N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]cyclobutanecarboxamide (PubChem CID 69214606) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]cyclobutanecarboxamide
PubChem CID69214606
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC NameN-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]cyclobutanecarboxamide
SMILESCOc1ccc2c(c1)/C(=C/C(=O)c1ccc(NC(=O)C3CCC3)cc1)NC(C)(C)C2
InChIInChI=1S/C25H28N2O3/c1-25(2)15-18-9-12-20(30-3)13-21(18)22(27-25)14-23(28)16-7-10-19(11-8-16)26-24(29)17-5-4-6-17/h7-14,17,27H,4-6,15H2,1-3H3,(H,26,29)/b22-14-
InChIKeyFABCUCNOPSQZER-HMAPJEAMSA-N
XLogP4.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(4-methoxyphenyl)benzamide
CID 69211691
2-cyclopentyl-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]acetamide
CID 69212486
2-methoxy-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]acetamide
CID 69214695
N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-3,3-dimethylbutanamide
CID 69212318
2,2,3,3-tetrafluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]propanamide
CID 173148459
4-chloro-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]butanamide
CID 69214182
4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-propan-2-ylbenzamide
CID 69211900
4-cyano-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide
CID 69213605
2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(4-nitrophenyl)ethanone
CID 69215713
N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2,5-dimethylfuran-3-carboxamide
CID 69210071
benzyl N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate
CID 69215326
6-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]pyridine-3-carboxamide
CID 173148380

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]cyclobutanecarboxamide (CID 69214606) is N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]cyclobutanecarboxamide is COc1ccc2c(c1)/C(=C/C(=O)c1ccc(NC(=O)C3CCC3)cc1)NC(C)(C)C2.
What is the InChIKey of N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]cyclobutanecarboxamide?
The InChIKey is FABCUCNOPSQZER-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-25(2)15-18-9-12-20(30-3)13-21(18)22(27-25)14-23(28)16-7-10-19(11-8-16)26-24(29)17-5-4-6-17/h7-14,17,27H,4-6,15H2,1-3H3,(H,26,29)/b22-14-.
What are the key properties of N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]cyclobutanecarboxamide?
N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]cyclobutanecarboxamide has a molecular weight of 404.51 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 69214606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).