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

C20H27N3O3 — CID 7677849

IUPAC6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-propan-2-ylhexanamide
SMILESCC(C)NC(=O)CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIInChI=1S/C20H27N3O3/c1-14(2)21-18(24)10-4-3-7-11-22-19(25)17-12-15-8-5-6-9-16(15)13-23(17)20(22)26/h5-6,8-9,14,17H,3-4,7,10-13H2,1-2H3,(H,21,24)/t17-/m0/s1
InChIKeyDQCJQCBEHVYZIG-KRWDZBQOSA-N
MW357.45 g/mol
LogP2.46
Rot. Bonds7

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

6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-propan-2-ylhexanamide (PubChem CID 7677849) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-propan-2-ylhexanamide.

Molecular Properties

Compound Name6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-propan-2-ylhexanamide
PubChem CID7677849
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-propan-2-ylhexanamide
SMILESCC(C)NC(=O)CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIInChI=1S/C20H27N3O3/c1-14(2)21-18(24)10-4-3-7-11-22-19(25)17-12-15-8-5-6-9-16(15)13-23(17)20(22)26/h5-6,8-9,14,17H,3-4,7,10-13H2,1-2H3,(H,21,24)/t17-/m0/s1
InChIKeyDQCJQCBEHVYZIG-KRWDZBQOSA-N
XLogP2.46
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1-phenylethyl)hexanamide
CID 73399812
6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)hexanoic acid
CID 4869128
6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoic acid
CID 7096678
6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-methylphenyl)hexanamide
CID 7679501
(2S,3R)-2-[3-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-3-hydroxybutanoic acid
CID 163050612
N-(4-butylphenyl)-6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)hexanamide
CID 73399864
(2S)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoic acid
CID 7097199
(2R)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoate
CID 7097256
3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoic acid
CID 7646877
3-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 78523845
4-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)butanamide
CID 73403121
N-(4-butylphenyl)-3-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)propanamide
CID 78517831

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-propan-2-ylhexanamide?
The IUPAC name of 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-propan-2-ylhexanamide (CID 7677849) is 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-propan-2-ylhexanamide.
What is the SMILES notation for 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-propan-2-ylhexanamide?
The canonical SMILES for 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-propan-2-ylhexanamide is CC(C)NC(=O)CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O.
What is the InChIKey of 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-propan-2-ylhexanamide?
The InChIKey is DQCJQCBEHVYZIG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14(2)21-18(24)10-4-3-7-11-22-19(25)17-12-15-8-5-6-9-16(15)13-23(17)20(22)26/h5-6,8-9,14,17H,3-4,7,10-13H2,1-2H3,(H,21,24)/t17-/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-propan-2-ylhexanamide?
6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-propan-2-ylhexanamide has a molecular weight of 357.45 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 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-propan-2-ylhexanamide is sourced from PubChem (CID 7677849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).