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

C24H32N6O2 — CID 46240736

IUPAC4-amino-2-butoxy-8-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CN(CC1CC1)CC3)CC(=O)N2
InChIInChI=1S/C24H32N6O2/c1-2-3-10-32-24-27-22(25)21-23(28-24)30(15-20(31)26-21)13-17-6-7-18-8-9-29(12-16-4-5-16)14-19(18)11-17/h6-7,11,16H,2-5,8-10,12-15H2,1H3,(H,26,31)(H2,25,27,28)
InChIKeyCTHOKOZZCQSWGO-UHFFFAOYSA-N
MW436.56 g/mol
LogP2.96
Rot. Bonds8

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

4-amino-2-butoxy-8-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 46240736) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 4-amino-2-butoxy-8-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-8-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one
PubChem CID46240736
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Name4-amino-2-butoxy-8-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CN(CC1CC1)CC3)CC(=O)N2
InChIInChI=1S/C24H32N6O2/c1-2-3-10-32-24-27-22(25)21-23(28-24)30(15-20(31)26-21)13-17-6-7-18-8-9-29(12-16-4-5-16)14-19(18)11-17/h6-7,11,16H,2-5,8-10,12-15H2,1H3,(H,26,31)(H2,25,27,28)
InChIKeyCTHOKOZZCQSWGO-UHFFFAOYSA-N
XLogP2.96
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.96
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-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of 4-amino-2-butoxy-8-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one (CID 46240736) is 4-amino-2-butoxy-8-[[2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-amino-2-butoxy-8-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CN(CC1CC1)CC3)CC(=O)N2.
What is the InChIKey of 4-amino-2-butoxy-8-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is CTHOKOZZCQSWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-2-3-10-32-24-27-22(25)21-23(28-24)30(15-20(31)26-21)13-17-6-7-18-8-9-29(12-16-4-5-16)14-19(18)11-17/h6-7,11,16H,2-5,8-10,12-15H2,1H3,(H,26,31)(H2,25,27,28).
What are the key properties of 4-amino-2-butoxy-8-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one?
4-amino-2-butoxy-8-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 436.56 g/mol, XLogP of 2.96, 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-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 46240736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).