4-amino-2-butoxy-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one

C25H34N6O2 — CID 46240734

IUPAC4-amino-2-butoxy-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CN(CC1CCC1)CC3)CC(=O)N2
InChIInChI=1S/C25H34N6O2/c1-2-3-11-33-25-28-23(26)22-24(29-25)31(16-21(32)27-22)14-18-7-8-19-9-10-30(15-20(19)12-18)13-17-5-4-6-17/h7-8,12,17H,2-6,9-11,13-16H2,1H3,(H,27,32)(H2,26,28,29)
InChIKeyRSPMBXUHPVAIKR-UHFFFAOYSA-N
MW450.59 g/mol
LogP3.35
Rot. Bonds8

About 4-amino-2-butoxy-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one

4-amino-2-butoxy-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 46240734) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 4-amino-2-butoxy-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one
PubChem CID46240734
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC Name4-amino-2-butoxy-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CN(CC1CCC1)CC3)CC(=O)N2
InChIInChI=1S/C25H34N6O2/c1-2-3-11-33-25-28-23(26)22-24(29-25)31(16-21(32)27-22)14-18-7-8-19-9-10-30(15-20(19)12-18)13-17-5-4-6-17/h7-8,12,17H,2-6,9-11,13-16H2,1H3,(H,27,32)(H2,26,28,29)
InChIKeyRSPMBXUHPVAIKR-UHFFFAOYSA-N
XLogP3.35
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-amino-2-butoxy-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of 4-amino-2-butoxy-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one (CID 46240734) is 4-amino-2-butoxy-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-amino-2-butoxy-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CN(CC1CCC1)CC3)CC(=O)N2.
What is the InChIKey of 4-amino-2-butoxy-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is RSPMBXUHPVAIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-2-3-11-33-25-28-23(26)22-24(29-25)31(16-21(32)27-22)14-18-7-8-19-9-10-30(15-20(19)12-18)13-17-5-4-6-17/h7-8,12,17H,2-6,9-11,13-16H2,1H3,(H,27,32)(H2,26,28,29).
What are the key properties of 4-amino-2-butoxy-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one?
4-amino-2-butoxy-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 450.59 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 46240734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).