N-tert-butyl-2-[3-(6-methoxy-2-pyridinyl)-1-oxo-7-(3-pyrrolidin-1-ylpropoxy)isoquinolin-2-yl]acetamide

C28H36N4O4 — CID 59684230

IUPACN-tert-butyl-2-[3-(6-methoxy-2-pyridinyl)-1-oxo-7-(3-pyrrolidin-1-ylpropoxy)isoquinolin-2-yl]acetamide
SMILESCOc1cccc(-c2cc3ccc(OCCCN4CCCC4)cc3c(=O)n2CC(=O)NC(C)(C)C)n1
InChIInChI=1S/C28H36N4O4/c1-28(2,3)30-25(33)19-32-24(23-9-7-10-26(29-23)35-4)17-20-11-12-21(18-22(20)27(32)34)36-16-8-15-31-13-5-6-14-31/h7,9-12,17-18H,5-6,8,13-16,19H2,1-4H3,(H,30,33)
InChIKeyGANCVDDWCXTYBN-UHFFFAOYSA-N
MW492.62 g/mol
LogP3.85
Rot. Bonds9

About N-tert-butyl-2-[3-(6-methoxy-2-pyridinyl)-1-oxo-7-(3-pyrrolidin-1-ylpropoxy)isoquinolin-2-yl]acetamide

N-tert-butyl-2-[3-(6-methoxy-2-pyridinyl)-1-oxo-7-(3-pyrrolidin-1-ylpropoxy)isoquinolin-2-yl]acetamide (PubChem CID 59684230) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is N-tert-butyl-2-[3-(6-methoxy-2-pyridinyl)-1-oxo-7-(3-pyrrolidin-1-ylpropoxy)isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[3-(6-methoxy-2-pyridinyl)-1-oxo-7-(3-pyrrolidin-1-ylpropoxy)isoquinolin-2-yl]acetamide
PubChem CID59684230
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC NameN-tert-butyl-2-[3-(6-methoxy-2-pyridinyl)-1-oxo-7-(3-pyrrolidin-1-ylpropoxy)isoquinolin-2-yl]acetamide
SMILESCOc1cccc(-c2cc3ccc(OCCCN4CCCC4)cc3c(=O)n2CC(=O)NC(C)(C)C)n1
InChIInChI=1S/C28H36N4O4/c1-28(2,3)30-25(33)19-32-24(23-9-7-10-26(29-23)35-4)17-20-11-12-21(18-22(20)27(32)34)36-16-8-15-31-13-5-6-14-31/h7,9-12,17-18H,5-6,8,13-16,19H2,1-4H3,(H,30,33)
InChIKeyGANCVDDWCXTYBN-UHFFFAOYSA-N
XLogP3.85
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-tert-butyl-2-[3-(6-methoxy-2-pyridinyl)-1-oxo-7-(3-pyrrolidin-1-ylpropoxy)isoquinolin-2-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[3-(6-methoxy-2-pyridinyl)-1-oxo-7-(3-pyrrolidin-1-ylpropoxy)isoquinolin-2-yl]acetamide (CID 59684230) is N-tert-butyl-2-[3-(6-methoxy-2-pyridinyl)-1-oxo-7-(3-pyrrolidin-1-ylpropoxy)isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[3-(6-methoxy-2-pyridinyl)-1-oxo-7-(3-pyrrolidin-1-ylpropoxy)isoquinolin-2-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[3-(6-methoxy-2-pyridinyl)-1-oxo-7-(3-pyrrolidin-1-ylpropoxy)isoquinolin-2-yl]acetamide is COc1cccc(-c2cc3ccc(OCCCN4CCCC4)cc3c(=O)n2CC(=O)NC(C)(C)C)n1.
What is the InChIKey of N-tert-butyl-2-[3-(6-methoxy-2-pyridinyl)-1-oxo-7-(3-pyrrolidin-1-ylpropoxy)isoquinolin-2-yl]acetamide?
The InChIKey is GANCVDDWCXTYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-28(2,3)30-25(33)19-32-24(23-9-7-10-26(29-23)35-4)17-20-11-12-21(18-22(20)27(32)34)36-16-8-15-31-13-5-6-14-31/h7,9-12,17-18H,5-6,8,13-16,19H2,1-4H3,(H,30,33).
What are the key properties of N-tert-butyl-2-[3-(6-methoxy-2-pyridinyl)-1-oxo-7-(3-pyrrolidin-1-ylpropoxy)isoquinolin-2-yl]acetamide?
N-tert-butyl-2-[3-(6-methoxy-2-pyridinyl)-1-oxo-7-(3-pyrrolidin-1-ylpropoxy)isoquinolin-2-yl]acetamide has a molecular weight of 492.62 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[3-(6-methoxy-2-pyridinyl)-1-oxo-7-(3-pyrrolidin-1-ylpropoxy)isoquinolin-2-yl]acetamide is sourced from PubChem (CID 59684230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).