N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]benzamide

C32H37N5O4 — CID 90643628

IUPACN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]benzamide
SMILESCOc1cccc(Cn2cc(-c3cccc(C(=O)NCCCCN4CCc5cc(OC)c(OC)cc5C4)c3)nn2)c1
InChIInChI=1S/C32H37N5O4/c1-39-28-11-6-8-23(16-28)20-37-22-29(34-35-37)25-9-7-10-26(17-25)32(38)33-13-4-5-14-36-15-12-24-18-30(40-2)31(41-3)19-27(24)21-36/h6-11,16-19,22H,4-5,12-15,20-21H2,1-3H3,(H,33,38)
InChIKeyBZWZNZLYPPDXKU-UHFFFAOYSA-N
MW555.68 g/mol
LogP4.59
Rot. Bonds12

About N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]benzamide

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]benzamide (PubChem CID 90643628) has the molecular formula C32H37N5O4 and a molecular weight of 555.68 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]benzamide
PubChem CID90643628
Molecular FormulaC32H37N5O4
Molecular Weight555.68 g/mol
Exact Mass555.28
IUPAC NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]benzamide
SMILESCOc1cccc(Cn2cc(-c3cccc(C(=O)NCCCCN4CCc5cc(OC)c(OC)cc5C4)c3)nn2)c1
InChIInChI=1S/C32H37N5O4/c1-39-28-11-6-8-23(16-28)20-37-22-29(34-35-37)25-9-7-10-26(17-25)32(38)33-13-4-5-14-36-15-12-24-18-30(40-2)31(41-3)19-27(24)21-36/h6-11,16-19,22H,4-5,12-15,20-21H2,1-3H3,(H,33,38)
InChIKeyBZWZNZLYPPDXKU-UHFFFAOYSA-N
XLogP4.59
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]benzamide?
The IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]benzamide (CID 90643628) is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]benzamide.
What is the SMILES notation for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]benzamide?
The canonical SMILES for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]benzamide is COc1cccc(Cn2cc(-c3cccc(C(=O)NCCCCN4CCc5cc(OC)c(OC)cc5C4)c3)nn2)c1.
What is the InChIKey of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]benzamide?
The InChIKey is BZWZNZLYPPDXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O4/c1-39-28-11-6-8-23(16-28)20-37-22-29(34-35-37)25-9-7-10-26(17-25)32(38)33-13-4-5-14-36-15-12-24-18-30(40-2)31(41-3)19-27(24)21-36/h6-11,16-19,22H,4-5,12-15,20-21H2,1-3H3,(H,33,38).
What are the key properties of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]benzamide?
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]benzamide has a molecular weight of 555.68 g/mol, XLogP of 4.59, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]benzamide is sourced from PubChem (CID 90643628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).