2-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide

C21H21ClN2O2 — CID 90911780

IUPAC2-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESNC(=O)c1ccc2c(c1)CCN(C(=O)C1(c3ccc(Cl)cc3)CCC1)C2
InChIInChI=1S/C21H21ClN2O2/c22-18-6-4-17(5-7-18)21(9-1-10-21)20(26)24-11-8-14-12-15(19(23)25)2-3-16(14)13-24/h2-7,12H,1,8-11,13H2,(H2,23,25)
InChIKeyZRSGJDPNNQZYGU-UHFFFAOYSA-N
MW368.86 g/mol
LogP3.45
Rot. Bonds3

About 2-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide

2-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 90911780) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID90911780
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name2-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESNC(=O)c1ccc2c(c1)CCN(C(=O)C1(c3ccc(Cl)cc3)CCC1)C2
InChIInChI=1S/C21H21ClN2O2/c22-18-6-4-17(5-7-18)21(9-1-10-21)20(26)24-11-8-14-12-15(19(23)25)2-3-16(14)13-24/h2-7,12H,1,8-11,13H2,(H2,23,25)
InChIKeyZRSGJDPNNQZYGU-UHFFFAOYSA-N
XLogP3.45
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of 2-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 90911780) is 2-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide is NC(=O)c1ccc2c(c1)CCN(C(=O)C1(c3ccc(Cl)cc3)CCC1)C2.
What is the InChIKey of 2-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is ZRSGJDPNNQZYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c22-18-6-4-17(5-7-18)21(9-1-10-21)20(26)24-11-8-14-12-15(19(23)25)2-3-16(14)13-24/h2-7,12H,1,8-11,13H2,(H2,23,25).
What are the key properties of 2-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
2-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 368.86 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 90911780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).