N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]cyclobutanecarboxamide

C22H26N2O3 — CID 112984849

IUPACN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]cyclobutanecarboxamide
SMILESCOc1cc2c(cc1OC)CN(c1ccc(NC(=O)C3CCC3)cc1)CC2
InChIInChI=1S/C22H26N2O3/c1-26-20-12-16-10-11-24(14-17(16)13-21(20)27-2)19-8-6-18(7-9-19)23-22(25)15-4-3-5-15/h6-9,12-13,15H,3-5,10-11,14H2,1-2H3,(H,23,25)
InChIKeyPIRQOLGJZXKLLM-UHFFFAOYSA-N
MW366.46 g/mol
LogP4.01
Rot. Bonds5

About N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]cyclobutanecarboxamide

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]cyclobutanecarboxamide (PubChem CID 112984849) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]cyclobutanecarboxamide
PubChem CID112984849
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]cyclobutanecarboxamide
SMILESCOc1cc2c(cc1OC)CN(c1ccc(NC(=O)C3CCC3)cc1)CC2
InChIInChI=1S/C22H26N2O3/c1-26-20-12-16-10-11-24(14-17(16)13-21(20)27-2)19-8-6-18(7-9-19)23-22(25)15-4-3-5-15/h6-9,12-13,15H,3-5,10-11,14H2,1-2H3,(H,23,25)
InChIKeyPIRQOLGJZXKLLM-UHFFFAOYSA-N
XLogP4.01
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
CID 41491961
N-[4-(3-methoxypyrrolidin-1-yl)phenyl]cyclopentanecarboxamide
CID 71809591
N-(2-methoxy-5-piperidin-1-ylphenyl)cyclobutanecarboxamide
CID 110426214
[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109181844
N-[4-(3,4,5-trimethoxyanilino)phenyl]cyclobutanecarboxamide
CID 112989494
[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-piperidin-1-ylmethanone
CID 109182594
N-(3-amino-4-methoxyphenyl)cyclooctanecarboxamide
CID 65023208
N-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]cyclobutanecarboxamide
CID 1055992
N-[4-(2,3-dihydroindol-1-yl)phenyl]cyclobutanecarboxamide
CID 112986213
[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-piperidin-1-ylmethanone
CID 109204426
N-(3,5-dimethoxyphenyl)cyclobutanecarboxamide
CID 7772829
N-(3-bromo-4-methoxyphenyl)cyclopentanecarboxamide
CID 110776805

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]cyclobutanecarboxamide (CID 112984849) is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]cyclobutanecarboxamide is COc1cc2c(cc1OC)CN(c1ccc(NC(=O)C3CCC3)cc1)CC2.
What is the InChIKey of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]cyclobutanecarboxamide?
The InChIKey is PIRQOLGJZXKLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-26-20-12-16-10-11-24(14-17(16)13-21(20)27-2)19-8-6-18(7-9-19)23-22(25)15-4-3-5-15/h6-9,12-13,15H,3-5,10-11,14H2,1-2H3,(H,23,25).
What are the key properties of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]cyclobutanecarboxamide?
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]cyclobutanecarboxamide has a molecular weight of 366.46 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 112984849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).