4-(3-methoxypropyl)-9-(4-propan-2-ylphenyl)-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione

C24H27N3O4 — CID 43854566

IUPAC4-(3-methoxypropyl)-9-(4-propan-2-ylphenyl)-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione
SMILESCOCCCn1c(=O)[nH]c(=O)c2c3c(cnc21)C(=O)CC(c1ccc(C(C)C)cc1)C3
InChIInChI=1S/C24H27N3O4/c1-14(2)15-5-7-16(8-6-15)17-11-18-19(20(28)12-17)13-25-22-21(18)23(29)26-24(30)27(22)9-4-10-31-3/h5-8,13-14,17H,4,9-12H2,1-3H3,(H,26,29,30)
InChIKeyHKRJAEXXGPBZMH-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.16
Rot. Bonds6

About 4-(3-methoxypropyl)-9-(4-propan-2-ylphenyl)-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione

4-(3-methoxypropyl)-9-(4-propan-2-ylphenyl)-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione (PubChem CID 43854566) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-9-(4-propan-2-ylphenyl)-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione.

Molecular Properties

Compound Name4-(3-methoxypropyl)-9-(4-propan-2-ylphenyl)-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione
PubChem CID43854566
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name4-(3-methoxypropyl)-9-(4-propan-2-ylphenyl)-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione
SMILESCOCCCn1c(=O)[nH]c(=O)c2c3c(cnc21)C(=O)CC(c1ccc(C(C)C)cc1)C3
InChIInChI=1S/C24H27N3O4/c1-14(2)15-5-7-16(8-6-15)17-11-18-19(20(28)12-17)13-25-22-21(18)23(29)26-24(30)27(22)9-4-10-31-3/h5-8,13-14,17H,4,9-12H2,1-3H3,(H,26,29,30)
InChIKeyHKRJAEXXGPBZMH-UHFFFAOYSA-N
XLogP3.16
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropyl)-9-(4-propan-2-ylphenyl)-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione?
The IUPAC name of 4-(3-methoxypropyl)-9-(4-propan-2-ylphenyl)-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione (CID 43854566) is 4-(3-methoxypropyl)-9-(4-propan-2-ylphenyl)-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione.
What is the SMILES notation for 4-(3-methoxypropyl)-9-(4-propan-2-ylphenyl)-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione?
The canonical SMILES for 4-(3-methoxypropyl)-9-(4-propan-2-ylphenyl)-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione is COCCCn1c(=O)[nH]c(=O)c2c3c(cnc21)C(=O)CC(c1ccc(C(C)C)cc1)C3.
What is the InChIKey of 4-(3-methoxypropyl)-9-(4-propan-2-ylphenyl)-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione?
The InChIKey is HKRJAEXXGPBZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-14(2)15-5-7-16(8-6-15)17-11-18-19(20(28)12-17)13-25-22-21(18)23(29)26-24(30)27(22)9-4-10-31-3/h5-8,13-14,17H,4,9-12H2,1-3H3,(H,26,29,30).
What are the key properties of 4-(3-methoxypropyl)-9-(4-propan-2-ylphenyl)-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione?
4-(3-methoxypropyl)-9-(4-propan-2-ylphenyl)-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione has a molecular weight of 421.50 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropyl)-9-(4-propan-2-ylphenyl)-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione is sourced from PubChem (CID 43854566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).