1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one

C34H44N4O6 — CID 163116597

IUPAC1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
SMILESCCCC(O)CC(O)CC(=O)CCc1ccc(O)c(OCN2C=C3N=CC(Cc4c(CO)ccc5c4CCNC5N)=C3C2)c1
InChIInChI=1S/C34H44N4O6/c1-2-3-24(40)14-26(42)15-25(41)7-4-21-5-9-32(43)33(12-21)44-20-38-17-30-23(16-37-31(30)18-38)13-29-22(19-39)6-8-28-27(29)10-11-36-34(28)35/h5-6,8-9,12,16,18,24,26,34,36,39-40,42-43H,2-4,7,10-11,13-15,17,19-20,35H2,1H3
InChIKeyAAQVPCBHNMQALX-UHFFFAOYSA-N
MW604.75 g/mol
LogP2.91
Rot. Bonds15

About 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one

1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one (PubChem CID 163116597) has the molecular formula C34H44N4O6 and a molecular weight of 604.75 g/mol. Its IUPAC name is 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one.

Molecular Properties

Compound Name1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
PubChem CID163116597
Molecular FormulaC34H44N4O6
Molecular Weight604.75 g/mol
Exact Mass604.33
IUPAC Name1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
SMILESCCCC(O)CC(O)CC(=O)CCc1ccc(O)c(OCN2C=C3N=CC(Cc4c(CO)ccc5c4CCNC5N)=C3C2)c1
InChIInChI=1S/C34H44N4O6/c1-2-3-24(40)14-26(42)15-25(41)7-4-21-5-9-32(43)33(12-21)44-20-38-17-30-23(16-37-31(30)18-38)13-29-22(19-39)6-8-28-27(29)10-11-36-34(28)35/h5-6,8-9,12,16,18,24,26,34,36,39-40,42-43H,2-4,7,10-11,13-15,17,19-20,35H2,1H3
InChIKeyAAQVPCBHNMQALX-UHFFFAOYSA-N
XLogP2.91
TPSA160.87 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 52.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one?
The IUPAC name of 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one (CID 163116597) is 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one.
What is the SMILES notation for 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one?
The canonical SMILES for 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one is CCCC(O)CC(O)CC(=O)CCc1ccc(O)c(OCN2C=C3N=CC(Cc4c(CO)ccc5c4CCNC5N)=C3C2)c1.
What is the InChIKey of 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one?
The InChIKey is AAQVPCBHNMQALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O6/c1-2-3-24(40)14-26(42)15-25(41)7-4-21-5-9-32(43)33(12-21)44-20-38-17-30-23(16-37-31(30)18-38)13-29-22(19-39)6-8-28-27(29)10-11-36-34(28)35/h5-6,8-9,12,16,18,24,26,34,36,39-40,42-43H,2-4,7,10-11,13-15,17,19-20,35H2,1H3.
What are the key properties of 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one?
1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one has a molecular weight of 604.75 g/mol, XLogP of 2.91, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-[[1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one is sourced from PubChem (CID 163116597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).