3,4-dimethoxy-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide

C27H29N3O4 — CID 25057933

IUPAC3,4-dimethoxy-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)cc1OC
InChIInChI=1S/C27H29N3O4/c1-30-12-11-19-7-9-23(14-22(19)17-30)29-27(32)20-6-4-5-18(13-20)16-28-26(31)21-8-10-24(33-2)25(15-21)34-3/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyRUVNTEGYLMYXCF-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.87
Rot. Bonds7

About 3,4-dimethoxy-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide

3,4-dimethoxy-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide (PubChem CID 25057933) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide
PubChem CID25057933
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name3,4-dimethoxy-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)cc1OC
InChIInChI=1S/C27H29N3O4/c1-30-12-11-19-7-9-23(14-22(19)17-30)29-27(32)20-6-4-5-18(13-20)16-28-26(31)21-8-10-24(33-2)25(15-21)34-3/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyRUVNTEGYLMYXCF-UHFFFAOYSA-N
XLogP3.87
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide (CID 25057933) is 3,4-dimethoxy-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide is COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide?
The InChIKey is RUVNTEGYLMYXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-30-12-11-19-7-9-23(14-22(19)17-30)29-27(32)20-6-4-5-18(13-20)16-28-26(31)21-8-10-24(33-2)25(15-21)34-3/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,28,31)(H,29,32).
What are the key properties of 3,4-dimethoxy-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide?
3,4-dimethoxy-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide has a molecular weight of 459.55 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide is sourced from PubChem (CID 25057933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).