2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-2-oxo-3-(pyridin-2-ylmethylidene)-1H-indol-5-yl]acetamide

C27H26N4O4 — CID 72725142

IUPAC2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-2-oxo-3-(pyridin-2-ylmethylidene)-1H-indol-5-yl]acetamide
SMILESCOc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)/C(=C\c1ccccn1)C(=O)N3)CC2
InChIInChI=1S/C27H26N4O4/c1-34-24-11-17-8-10-31(15-18(17)12-25(24)35-2)16-26(32)29-20-6-7-23-21(14-20)22(27(33)30-23)13-19-5-3-4-9-28-19/h3-7,9,11-14H,8,10,15-16H2,1-2H3,(H,29,32)(H,30,33)/b22-13+
InChIKeyXAFQCLYZZPYWED-LPYMAVHISA-N
MW470.53 g/mol
LogP3.59
Rot. Bonds6

About 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-2-oxo-3-(pyridin-2-ylmethylidene)-1H-indol-5-yl]acetamide

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-2-oxo-3-(pyridin-2-ylmethylidene)-1H-indol-5-yl]acetamide (PubChem CID 72725142) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-2-oxo-3-(pyridin-2-ylmethylidene)-1H-indol-5-yl]acetamide.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-2-oxo-3-(pyridin-2-ylmethylidene)-1H-indol-5-yl]acetamide
PubChem CID72725142
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-2-oxo-3-(pyridin-2-ylmethylidene)-1H-indol-5-yl]acetamide
SMILESCOc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)/C(=C\c1ccccn1)C(=O)N3)CC2
InChIInChI=1S/C27H26N4O4/c1-34-24-11-17-8-10-31(15-18(17)12-25(24)35-2)16-26(32)29-20-6-7-23-21(14-20)22(27(33)30-23)13-19-5-3-4-9-28-19/h3-7,9,11-14H,8,10,15-16H2,1-2H3,(H,29,32)(H,30,33)/b22-13+
InChIKeyXAFQCLYZZPYWED-LPYMAVHISA-N
XLogP3.59
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-2-oxo-3-(pyridin-2-ylmethylidene)-1H-indol-5-yl]acetamide?
The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-2-oxo-3-(pyridin-2-ylmethylidene)-1H-indol-5-yl]acetamide (CID 72725142) is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-2-oxo-3-(pyridin-2-ylmethylidene)-1H-indol-5-yl]acetamide.
What is the SMILES notation for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-2-oxo-3-(pyridin-2-ylmethylidene)-1H-indol-5-yl]acetamide?
The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-2-oxo-3-(pyridin-2-ylmethylidene)-1H-indol-5-yl]acetamide is COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)/C(=C\c1ccccn1)C(=O)N3)CC2.
What is the InChIKey of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-2-oxo-3-(pyridin-2-ylmethylidene)-1H-indol-5-yl]acetamide?
The InChIKey is XAFQCLYZZPYWED-LPYMAVHISA-N. The full InChI is InChI=1S/C27H26N4O4/c1-34-24-11-17-8-10-31(15-18(17)12-25(24)35-2)16-26(32)29-20-6-7-23-21(14-20)22(27(33)30-23)13-19-5-3-4-9-28-19/h3-7,9,11-14H,8,10,15-16H2,1-2H3,(H,29,32)(H,30,33)/b22-13+.
What are the key properties of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-2-oxo-3-(pyridin-2-ylmethylidene)-1H-indol-5-yl]acetamide?
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-2-oxo-3-(pyridin-2-ylmethylidene)-1H-indol-5-yl]acetamide has a molecular weight of 470.53 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-2-oxo-3-(pyridin-2-ylmethylidene)-1H-indol-5-yl]acetamide is sourced from PubChem (CID 72725142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).