4-amino-2-butoxy-8-[[3-[[2-[[[2-butoxy-6-oxo-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-4-yl]amino]methyl]-5-methylpyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one

C44H58N12O4 — CID 134382245

IUPAC4-amino-2-butoxy-8-[[3-[[2-[[[2-butoxy-6-oxo-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-4-yl]amino]methyl]-5-methylpyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3C(C)CCC3CNc3nc(OCCCC)nc4c3NC(=O)CN4Cc3ccc4c(c3)CCNC4)c1)CC(=O)N2
InChIInChI=1S/C44H58N12O4/c1-4-6-17-59-43-50-39(45)37-41(52-43)54(26-35(57)48-37)23-29-9-8-10-30(19-29)25-56-28(3)11-14-34(56)22-47-40-38-42(53-44(51-40)60-18-7-5-2)55(27-36(58)49-38)24-31-12-13-33-21-46-16-15-32(33)20-31/h8-10,12-13,19-20,28,34,46H,4-7,11,14-18,21-27H2,1-3H3,(H,48,57)(H,49,58)(H2,45,50,52)(H,47,51,53)
InChIKeyICXNKVYHSGEYJR-UHFFFAOYSA-N
MW819.03 g/mol
LogP5.23
Rot. Bonds17

About 4-amino-2-butoxy-8-[[3-[[2-[[[2-butoxy-6-oxo-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-4-yl]amino]methyl]-5-methylpyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one

4-amino-2-butoxy-8-[[3-[[2-[[[2-butoxy-6-oxo-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-4-yl]amino]methyl]-5-methylpyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 134382245) has the molecular formula C44H58N12O4 and a molecular weight of 819.03 g/mol. Its IUPAC name is 4-amino-2-butoxy-8-[[3-[[2-[[[2-butoxy-6-oxo-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-4-yl]amino]methyl]-5-methylpyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-8-[[3-[[2-[[[2-butoxy-6-oxo-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-4-yl]amino]methyl]-5-methylpyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID134382245
Molecular FormulaC44H58N12O4
Molecular Weight819.03 g/mol
Exact Mass818.47
IUPAC Name4-amino-2-butoxy-8-[[3-[[2-[[[2-butoxy-6-oxo-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-4-yl]amino]methyl]-5-methylpyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3C(C)CCC3CNc3nc(OCCCC)nc4c3NC(=O)CN4Cc3ccc4c(c3)CCNC4)c1)CC(=O)N2
InChIInChI=1S/C44H58N12O4/c1-4-6-17-59-43-50-39(45)37-41(52-43)54(26-35(57)48-37)23-29-9-8-10-30(19-29)25-56-28(3)11-14-34(56)22-47-40-38-42(53-44(51-40)60-18-7-5-2)55(27-36(58)49-38)24-31-12-13-33-21-46-16-15-32(33)20-31/h8-10,12-13,19-20,28,34,46H,4-7,11,14-18,21-27H2,1-3H3,(H,48,57)(H,49,58)(H2,45,50,52)(H,47,51,53)
InChIKeyICXNKVYHSGEYJR-UHFFFAOYSA-N
XLogP5.23
TPSA188.02 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.03
LogP ≤ 55.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-amino-2-butoxy-8-[[3-[[2-[[[2-butoxy-6-oxo-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-4-yl]amino]methyl]-5-methylpyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-8-[[3-[[2-[[[2-butoxy-6-oxo-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-4-yl]amino]methyl]-5-methylpyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of 4-amino-2-butoxy-8-[[3-[[2-[[[2-butoxy-6-oxo-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-4-yl]amino]methyl]-5-methylpyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one (CID 134382245) is 4-amino-2-butoxy-8-[[3-[[2-[[[2-butoxy-6-oxo-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-4-yl]amino]methyl]-5-methylpyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-8-[[3-[[2-[[[2-butoxy-6-oxo-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-4-yl]amino]methyl]-5-methylpyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-amino-2-butoxy-8-[[3-[[2-[[[2-butoxy-6-oxo-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-4-yl]amino]methyl]-5-methylpyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3C(C)CCC3CNc3nc(OCCCC)nc4c3NC(=O)CN4Cc3ccc4c(c3)CCNC4)c1)CC(=O)N2.
What is the InChIKey of 4-amino-2-butoxy-8-[[3-[[2-[[[2-butoxy-6-oxo-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-4-yl]amino]methyl]-5-methylpyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is ICXNKVYHSGEYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N12O4/c1-4-6-17-59-43-50-39(45)37-41(52-43)54(26-35(57)48-37)23-29-9-8-10-30(19-29)25-56-28(3)11-14-34(56)22-47-40-38-42(53-44(51-40)60-18-7-5-2)55(27-36(58)49-38)24-31-12-13-33-21-46-16-15-32(33)20-31/h8-10,12-13,19-20,28,34,46H,4-7,11,14-18,21-27H2,1-3H3,(H,48,57)(H,49,58)(H2,45,50,52)(H,47,51,53).
What are the key properties of 4-amino-2-butoxy-8-[[3-[[2-[[[2-butoxy-6-oxo-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-4-yl]amino]methyl]-5-methylpyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one?
4-amino-2-butoxy-8-[[3-[[2-[[[2-butoxy-6-oxo-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-4-yl]amino]methyl]-5-methylpyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 819.03 g/mol, XLogP of 5.23, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-8-[[3-[[2-[[[2-butoxy-6-oxo-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-4-yl]amino]methyl]-5-methylpyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 134382245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).