N-[[2-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide

C23H33N3O3 — CID 655404

IUPACN-[[2-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide
SMILESO=C(NCC1c2ccccc2CCN1C(=O)CN1CCOCC1)C1CCCCC1
InChIInChI=1S/C23H33N3O3/c27-22(17-25-12-14-29-15-13-25)26-11-10-18-6-4-5-9-20(18)21(26)16-24-23(28)19-7-2-1-3-8-19/h4-6,9,19,21H,1-3,7-8,10-17H2,(H,24,28)
InChIKeyILIOLFTVDZBWQL-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.14
Rot. Bonds5

About N-[[2-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide

N-[[2-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide (PubChem CID 655404) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[[2-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[2-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide
PubChem CID655404
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC NameN-[[2-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide
SMILESO=C(NCC1c2ccccc2CCN1C(=O)CN1CCOCC1)C1CCCCC1
InChIInChI=1S/C23H33N3O3/c27-22(17-25-12-14-29-15-13-25)26-11-10-18-6-4-5-9-20(18)21(26)16-24-23(28)19-7-2-1-3-8-19/h4-6,9,19,21H,1-3,7-8,10-17H2,(H,24,28)
InChIKeyILIOLFTVDZBWQL-UHFFFAOYSA-N
XLogP2.14
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide?
The IUPAC name of N-[[2-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide (CID 655404) is N-[[2-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[2-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[2-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide is O=C(NCC1c2ccccc2CCN1C(=O)CN1CCOCC1)C1CCCCC1.
What is the InChIKey of N-[[2-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide?
The InChIKey is ILIOLFTVDZBWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c27-22(17-25-12-14-29-15-13-25)26-11-10-18-6-4-5-9-20(18)21(26)16-24-23(28)19-7-2-1-3-8-19/h4-6,9,19,21H,1-3,7-8,10-17H2,(H,24,28).
What are the key properties of N-[[2-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide?
N-[[2-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide has a molecular weight of 399.54 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 655404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).