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

C34H45N4O6+ — CID 163116598

IUPAC(5R,7S)-1-[3-[[3-[[(1R)-1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
SMILESCCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OC[NH+]2C=C3N=CC(Cc4c(CO)ccc5c4CCN[C@H]5N)=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/p+1/t24-,26+,34+/m0/s1
InChIKeyAAQVPCBHNMQALX-DMXFMILNSA-O
MW605.76 g/mol
LogP1.49
Rot. Bonds15

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

(5R,7S)-1-[3-[[3-[[(1R)-1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one (PubChem CID 163116598) has the molecular formula C34H45N4O6+ and a molecular weight of 605.76 g/mol. Its IUPAC name is (5R,7S)-1-[3-[[3-[[(1R)-1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one.

Molecular Properties

Compound Name(5R,7S)-1-[3-[[3-[[(1R)-1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
PubChem CID163116598
Molecular FormulaC34H45N4O6+
Molecular Weight605.76 g/mol
Exact Mass605.33
IUPAC Name(5R,7S)-1-[3-[[3-[[(1R)-1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
SMILESCCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OC[NH+]2C=C3N=CC(Cc4c(CO)ccc5c4CCN[C@H]5N)=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/p+1/t24-,26+,34+/m0/s1
InChIKeyAAQVPCBHNMQALX-DMXFMILNSA-O
XLogP1.49
TPSA162.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.76
LogP ≤ 51.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (5R,7S)-1-[3-[[3-[[(1R)-1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-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 (5R,7S)-1-[3-[[3-[[(1R)-1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one?
The IUPAC name of (5R,7S)-1-[3-[[3-[[(1R)-1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one (CID 163116598) is (5R,7S)-1-[3-[[3-[[(1R)-1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one.
What is the SMILES notation for (5R,7S)-1-[3-[[3-[[(1R)-1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one?
The canonical SMILES for (5R,7S)-1-[3-[[3-[[(1R)-1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one is CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OC[NH+]2C=C3N=CC(Cc4c(CO)ccc5c4CCN[C@H]5N)=C3C2)c1.
What is the InChIKey of (5R,7S)-1-[3-[[3-[[(1R)-1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one?
The InChIKey is AAQVPCBHNMQALX-DMXFMILNSA-O. 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/p+1/t24-,26+,34+/m0/s1.
What are the key properties of (5R,7S)-1-[3-[[3-[[(1R)-1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one?
(5R,7S)-1-[3-[[3-[[(1R)-1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one has a molecular weight of 605.76 g/mol, XLogP of 1.49, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-1-[3-[[3-[[(1R)-1-amino-6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one is sourced from PubChem (CID 163116598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).