6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(3-methoxyphenyl)hexanamide

C24H27N3O4 — CID 7692493

IUPAC6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(3-methoxyphenyl)hexanamide
SMILESCOc1cccc(NC(=O)CCCCCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)c1
InChIInChI=1S/C24H27N3O4/c1-31-20-11-7-10-19(15-20)25-22(28)12-3-2-6-13-26-23(29)21-14-17-8-4-5-9-18(17)16-27(21)24(26)30/h4-5,7-11,15,21H,2-3,6,12-14,16H2,1H3,(H,25,28)/t21-/m0/s1
InChIKeyWNVUXAOPXPXNMH-NRFANRHFSA-N
MW421.50 g/mol
LogP3.58
Rot. Bonds8

About 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(3-methoxyphenyl)hexanamide

6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(3-methoxyphenyl)hexanamide (PubChem CID 7692493) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(3-methoxyphenyl)hexanamide.

Molecular Properties

Compound Name6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(3-methoxyphenyl)hexanamide
PubChem CID7692493
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(3-methoxyphenyl)hexanamide
SMILESCOc1cccc(NC(=O)CCCCCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)c1
InChIInChI=1S/C24H27N3O4/c1-31-20-11-7-10-19(15-20)25-22(28)12-3-2-6-13-26-23(29)21-14-17-8-4-5-9-18(17)16-27(21)24(26)30/h4-5,7-11,15,21H,2-3,6,12-14,16H2,1H3,(H,25,28)/t21-/m0/s1
InChIKeyWNVUXAOPXPXNMH-NRFANRHFSA-N
XLogP3.58
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(3-methoxyphenyl)hexanamide?
The IUPAC name of 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(3-methoxyphenyl)hexanamide (CID 7692493) is 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(3-methoxyphenyl)hexanamide.
What is the SMILES notation for 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(3-methoxyphenyl)hexanamide?
The canonical SMILES for 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(3-methoxyphenyl)hexanamide is COc1cccc(NC(=O)CCCCCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)c1.
What is the InChIKey of 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(3-methoxyphenyl)hexanamide?
The InChIKey is WNVUXAOPXPXNMH-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-31-20-11-7-10-19(15-20)25-22(28)12-3-2-6-13-26-23(29)21-14-17-8-4-5-9-18(17)16-27(21)24(26)30/h4-5,7-11,15,21H,2-3,6,12-14,16H2,1H3,(H,25,28)/t21-/m0/s1.
What are the key properties of 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(3-methoxyphenyl)hexanamide?
6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(3-methoxyphenyl)hexanamide has a molecular weight of 421.50 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(3-methoxyphenyl)hexanamide is sourced from PubChem (CID 7692493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).