N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]morpholine-2-carboxamide

C20H29N3O5 — CID 119779928

IUPACN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]morpholine-2-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCCNC(=O)C1CNCCO1)CC2
InChIInChI=1S/C20H29N3O5/c1-26-16-10-14-5-8-23(13-15(14)11-17(16)27-2)19(24)4-3-6-22-20(25)18-12-21-7-9-28-18/h10-11,18,21H,3-9,12-13H2,1-2H3,(H,22,25)
InChIKeyMMMTZCWUNHFZOO-UHFFFAOYSA-N
MW391.47 g/mol
LogP0.47
Rot. Bonds7

About N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]morpholine-2-carboxamide

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]morpholine-2-carboxamide (PubChem CID 119779928) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]morpholine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]morpholine-2-carboxamide
PubChem CID119779928
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]morpholine-2-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCCNC(=O)C1CNCCO1)CC2
InChIInChI=1S/C20H29N3O5/c1-26-16-10-14-5-8-23(13-15(14)11-17(16)27-2)19(24)4-3-6-22-20(25)18-12-21-7-9-28-18/h10-11,18,21H,3-9,12-13H2,1-2H3,(H,22,25)
InChIKeyMMMTZCWUNHFZOO-UHFFFAOYSA-N
XLogP0.47
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]acetamide
CID 119321444
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
CID 38410068
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473191
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylpropan-1-one
CID 57445005
1-cyclopentyl-3-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine
CID 111759583
N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108941425
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]morpholine-2-carboxamide;dihydrochloride
CID 119851357
1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine
CID 111759335
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(pentylamino)propan-1-one
CID 109031180
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109452939

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]morpholine-2-carboxamide?
The IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]morpholine-2-carboxamide (CID 119779928) is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]morpholine-2-carboxamide.
What is the SMILES notation for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]morpholine-2-carboxamide?
The canonical SMILES for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]morpholine-2-carboxamide is COc1cc2c(cc1OC)CN(C(=O)CCCNC(=O)C1CNCCO1)CC2.
What is the InChIKey of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]morpholine-2-carboxamide?
The InChIKey is MMMTZCWUNHFZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-26-16-10-14-5-8-23(13-15(14)11-17(16)27-2)19(24)4-3-6-22-20(25)18-12-21-7-9-28-18/h10-11,18,21H,3-9,12-13H2,1-2H3,(H,22,25).
What are the key properties of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]morpholine-2-carboxamide?
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]morpholine-2-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]morpholine-2-carboxamide is sourced from PubChem (CID 119779928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).