(10aS)-2-[2-[methyl(4-phenylbutyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione

C24H29N3O2 — CID 11610835

IUPAC(10aS)-2-[2-[methyl(4-phenylbutyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
SMILESCN(CCCCc1ccccc1)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIInChI=1S/C24H29N3O2/c1-25(14-8-7-11-19-9-3-2-4-10-19)15-16-26-23(28)22-17-20-12-5-6-13-21(20)18-27(22)24(26)29/h2-6,9-10,12-13,22H,7-8,11,14-18H2,1H3/t22-/m0/s1
InChIKeyUBDSKXKAGDAMGP-QFIPXVFZSA-N
MW391.52 g/mol
LogP3.33
Rot. Bonds8

About (10aS)-2-[2-[methyl(4-phenylbutyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione

(10aS)-2-[2-[methyl(4-phenylbutyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione (PubChem CID 11610835) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is (10aS)-2-[2-[methyl(4-phenylbutyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione.

Molecular Properties

Compound Name(10aS)-2-[2-[methyl(4-phenylbutyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
PubChem CID11610835
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name(10aS)-2-[2-[methyl(4-phenylbutyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
SMILESCN(CCCCc1ccccc1)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIInChI=1S/C24H29N3O2/c1-25(14-8-7-11-19-9-3-2-4-10-19)15-16-26-23(28)22-17-20-12-5-6-13-21(20)18-27(22)24(26)29/h2-6,9-10,12-13,22H,7-8,11,14-18H2,1H3/t22-/m0/s1
InChIKeyUBDSKXKAGDAMGP-QFIPXVFZSA-N
XLogP3.33
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.33
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (10aS)-2-[2-[methyl(4-phenylbutyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione?
The IUPAC name of (10aS)-2-[2-[methyl(4-phenylbutyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione (CID 11610835) is (10aS)-2-[2-[methyl(4-phenylbutyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione.
What is the SMILES notation for (10aS)-2-[2-[methyl(4-phenylbutyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione?
The canonical SMILES for (10aS)-2-[2-[methyl(4-phenylbutyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione is CN(CCCCc1ccccc1)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O.
What is the InChIKey of (10aS)-2-[2-[methyl(4-phenylbutyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione?
The InChIKey is UBDSKXKAGDAMGP-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-25(14-8-7-11-19-9-3-2-4-10-19)15-16-26-23(28)22-17-20-12-5-6-13-21(20)18-27(22)24(26)29/h2-6,9-10,12-13,22H,7-8,11,14-18H2,1H3/t22-/m0/s1.
What are the key properties of (10aS)-2-[2-[methyl(4-phenylbutyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione?
(10aS)-2-[2-[methyl(4-phenylbutyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione has a molecular weight of 391.52 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-2-[2-[methyl(4-phenylbutyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione is sourced from PubChem (CID 11610835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).