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

C25H31N3O2 — CID 11697109

IUPAC(10aS)-2-[2-[methyl(5-phenylpentyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
SMILESCN(CCCCCc1ccccc1)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIInChI=1S/C25H31N3O2/c1-26(15-9-3-6-12-20-10-4-2-5-11-20)16-17-27-24(29)23-18-21-13-7-8-14-22(21)19-28(23)25(27)30/h2,4-5,7-8,10-11,13-14,23H,3,6,9,12,15-19H2,1H3/t23-/m0/s1
InChIKeyCEVVHGQFCVNJJE-QHCPKHFHSA-N
MW405.54 g/mol
LogP3.72
Rot. Bonds9

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

(10aS)-2-[2-[methyl(5-phenylpentyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione (PubChem CID 11697109) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (10aS)-2-[2-[methyl(5-phenylpentyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione.

Molecular Properties

Compound Name(10aS)-2-[2-[methyl(5-phenylpentyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
PubChem CID11697109
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name(10aS)-2-[2-[methyl(5-phenylpentyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
SMILESCN(CCCCCc1ccccc1)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIInChI=1S/C25H31N3O2/c1-26(15-9-3-6-12-20-10-4-2-5-11-20)16-17-27-24(29)23-18-21-13-7-8-14-22(21)19-28(23)25(27)30/h2,4-5,7-8,10-11,13-14,23H,3,6,9,12,15-19H2,1H3/t23-/m0/s1
InChIKeyCEVVHGQFCVNJJE-QHCPKHFHSA-N
XLogP3.72
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.72
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(5-phenylpentyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione?
The IUPAC name of (10aS)-2-[2-[methyl(5-phenylpentyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione (CID 11697109) is (10aS)-2-[2-[methyl(5-phenylpentyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione.
What is the SMILES notation for (10aS)-2-[2-[methyl(5-phenylpentyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione?
The canonical SMILES for (10aS)-2-[2-[methyl(5-phenylpentyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione is CN(CCCCCc1ccccc1)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O.
What is the InChIKey of (10aS)-2-[2-[methyl(5-phenylpentyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione?
The InChIKey is CEVVHGQFCVNJJE-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-26(15-9-3-6-12-20-10-4-2-5-11-20)16-17-27-24(29)23-18-21-13-7-8-14-22(21)19-28(23)25(27)30/h2,4-5,7-8,10-11,13-14,23H,3,6,9,12,15-19H2,1H3/t23-/m0/s1.
What are the key properties of (10aS)-2-[2-[methyl(5-phenylpentyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione?
(10aS)-2-[2-[methyl(5-phenylpentyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione has a molecular weight of 405.54 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-2-[2-[methyl(5-phenylpentyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione is sourced from PubChem (CID 11697109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).