6-[(10aR)-7,8-dimethoxy-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)hexanamide

C25H30N4O5 — CID 51819657

IUPAC6-[(10aR)-7,8-dimethoxy-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)hexanamide
SMILESCOc1cc2c(cc1OC)CN1C(=O)N(CCCCCC(=O)NCc3ccccn3)C(=O)[C@H]1C2
InChIInChI=1S/C25H30N4O5/c1-33-21-13-17-12-20-24(31)28(25(32)29(20)16-18(17)14-22(21)34-2)11-7-3-4-9-23(30)27-15-19-8-5-6-10-26-19/h5-6,8,10,13-14,20H,3-4,7,9,11-12,15-16H2,1-2H3,(H,27,30)/t20-/m1/s1
InChIKeyMBRZUEYXMZDONI-HXUWFJFHSA-N
MW466.54 g/mol
LogP2.66
Rot. Bonds10

About 6-[(10aR)-7,8-dimethoxy-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)hexanamide

6-[(10aR)-7,8-dimethoxy-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)hexanamide (PubChem CID 51819657) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is 6-[(10aR)-7,8-dimethoxy-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)hexanamide.

Molecular Properties

Compound Name6-[(10aR)-7,8-dimethoxy-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)hexanamide
PubChem CID51819657
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Name6-[(10aR)-7,8-dimethoxy-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)hexanamide
SMILESCOc1cc2c(cc1OC)CN1C(=O)N(CCCCCC(=O)NCc3ccccn3)C(=O)[C@H]1C2
InChIInChI=1S/C25H30N4O5/c1-33-21-13-17-12-20-24(31)28(25(32)29(20)16-18(17)14-22(21)34-2)11-7-3-4-9-23(30)27-15-19-8-5-6-10-26-19/h5-6,8,10,13-14,20H,3-4,7,9,11-12,15-16H2,1-2H3,(H,27,30)/t20-/m1/s1
InChIKeyMBRZUEYXMZDONI-HXUWFJFHSA-N
XLogP2.66
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(10aR)-7,8-dimethoxy-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)hexanamide?
The IUPAC name of 6-[(10aR)-7,8-dimethoxy-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)hexanamide (CID 51819657) is 6-[(10aR)-7,8-dimethoxy-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)hexanamide.
What is the SMILES notation for 6-[(10aR)-7,8-dimethoxy-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)hexanamide?
The canonical SMILES for 6-[(10aR)-7,8-dimethoxy-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)hexanamide is COc1cc2c(cc1OC)CN1C(=O)N(CCCCCC(=O)NCc3ccccn3)C(=O)[C@H]1C2.
What is the InChIKey of 6-[(10aR)-7,8-dimethoxy-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)hexanamide?
The InChIKey is MBRZUEYXMZDONI-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-33-21-13-17-12-20-24(31)28(25(32)29(20)16-18(17)14-22(21)34-2)11-7-3-4-9-23(30)27-15-19-8-5-6-10-26-19/h5-6,8,10,13-14,20H,3-4,7,9,11-12,15-16H2,1-2H3,(H,27,30)/t20-/m1/s1.
What are the key properties of 6-[(10aR)-7,8-dimethoxy-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)hexanamide?
6-[(10aR)-7,8-dimethoxy-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)hexanamide has a molecular weight of 466.54 g/mol, XLogP of 2.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(10aR)-7,8-dimethoxy-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)hexanamide is sourced from PubChem (CID 51819657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).