4-amino-2-butoxy-8-(pyrrolidin-1-ylmethyl)-5,6a,7,12-tetrahydroisoquinolino[3,2-h]pteridin-6-one

C23H30N6O2 — CID 73334258

IUPAC4-amino-2-butoxy-8-(pyrrolidin-1-ylmethyl)-5,6a,7,12-tetrahydroisoquinolino[3,2-h]pteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N1Cc3cccc(CN4CCCC4)c3CC1C(=O)N2
InChIInChI=1S/C23H30N6O2/c1-2-3-11-31-23-26-20(24)19-21(27-23)29-14-16-8-6-7-15(13-28-9-4-5-10-28)17(16)12-18(29)22(30)25-19/h6-8,18H,2-5,9-14H2,1H3,(H,25,30)(H2,24,26,27)
InChIKeyRFPZZSNFPHSBGN-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.72
Rot. Bonds6

About 4-amino-2-butoxy-8-(pyrrolidin-1-ylmethyl)-5,6a,7,12-tetrahydroisoquinolino[3,2-h]pteridin-6-one

4-amino-2-butoxy-8-(pyrrolidin-1-ylmethyl)-5,6a,7,12-tetrahydroisoquinolino[3,2-h]pteridin-6-one (PubChem CID 73334258) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-amino-2-butoxy-8-(pyrrolidin-1-ylmethyl)-5,6a,7,12-tetrahydroisoquinolino[3,2-h]pteridin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-8-(pyrrolidin-1-ylmethyl)-5,6a,7,12-tetrahydroisoquinolino[3,2-h]pteridin-6-one
PubChem CID73334258
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name4-amino-2-butoxy-8-(pyrrolidin-1-ylmethyl)-5,6a,7,12-tetrahydroisoquinolino[3,2-h]pteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N1Cc3cccc(CN4CCCC4)c3CC1C(=O)N2
InChIInChI=1S/C23H30N6O2/c1-2-3-11-31-23-26-20(24)19-21(27-23)29-14-16-8-6-7-15(13-28-9-4-5-10-28)17(16)12-18(29)22(30)25-19/h6-8,18H,2-5,9-14H2,1H3,(H,25,30)(H2,24,26,27)
InChIKeyRFPZZSNFPHSBGN-UHFFFAOYSA-N
XLogP2.72
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.72
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-(pyrrolidin-1-ylmethyl)-5,6a,7,12-tetrahydroisoquinolino[3,2-h]pteridin-6-one?
The IUPAC name of 4-amino-2-butoxy-8-(pyrrolidin-1-ylmethyl)-5,6a,7,12-tetrahydroisoquinolino[3,2-h]pteridin-6-one (CID 73334258) is 4-amino-2-butoxy-8-(pyrrolidin-1-ylmethyl)-5,6a,7,12-tetrahydroisoquinolino[3,2-h]pteridin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-8-(pyrrolidin-1-ylmethyl)-5,6a,7,12-tetrahydroisoquinolino[3,2-h]pteridin-6-one?
The canonical SMILES for 4-amino-2-butoxy-8-(pyrrolidin-1-ylmethyl)-5,6a,7,12-tetrahydroisoquinolino[3,2-h]pteridin-6-one is CCCCOc1nc(N)c2c(n1)N1Cc3cccc(CN4CCCC4)c3CC1C(=O)N2.
What is the InChIKey of 4-amino-2-butoxy-8-(pyrrolidin-1-ylmethyl)-5,6a,7,12-tetrahydroisoquinolino[3,2-h]pteridin-6-one?
The InChIKey is RFPZZSNFPHSBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-2-3-11-31-23-26-20(24)19-21(27-23)29-14-16-8-6-7-15(13-28-9-4-5-10-28)17(16)12-18(29)22(30)25-19/h6-8,18H,2-5,9-14H2,1H3,(H,25,30)(H2,24,26,27).
What are the key properties of 4-amino-2-butoxy-8-(pyrrolidin-1-ylmethyl)-5,6a,7,12-tetrahydroisoquinolino[3,2-h]pteridin-6-one?
4-amino-2-butoxy-8-(pyrrolidin-1-ylmethyl)-5,6a,7,12-tetrahydroisoquinolino[3,2-h]pteridin-6-one has a molecular weight of 422.53 g/mol, XLogP of 2.72, 6 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-(pyrrolidin-1-ylmethyl)-5,6a,7,12-tetrahydroisoquinolino[3,2-h]pteridin-6-one is sourced from PubChem (CID 73334258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).