1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[3-[1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-3-hydroxyhexane-2,4-dione

C38H46N3O6- — CID 163083879

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[3-[1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-3-hydroxyhexane-2,4-dione
SMILESCOc1cc(CCC(=O)C(O)C(=O)CC2CCC3CCCCC3C2)cc(C2c3ccnc(N)c3C=CC2(CO)Cc2ccc[n-]2)c1O
InChIInChI=1S/C38H46N3O6/c1-47-33-20-24(9-11-31(43)36(46)32(44)19-23-8-10-25-5-2-3-6-26(25)17-23)18-30(35(33)45)34-28-13-16-41-37(39)29(28)12-14-38(34,22-42)21-27-7-4-15-40-27/h4,7,12-16,18,20,23,25-26,34,36,42,45-46H,2-3,5-6,8-11,17,19,21-22H2,1H3,(H2,39,41)/q-1
InChIKeyPOEZBDJYIWBIQD-UHFFFAOYSA-N
MW640.80 g/mol
LogP5.14
Rot. Bonds12

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[3-[1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-3-hydroxyhexane-2,4-dione

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[3-[1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-3-hydroxyhexane-2,4-dione (PubChem CID 163083879) has the molecular formula C38H46N3O6- and a molecular weight of 640.80 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[3-[1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-3-hydroxyhexane-2,4-dione.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[3-[1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-3-hydroxyhexane-2,4-dione
PubChem CID163083879
Molecular FormulaC38H46N3O6-
Molecular Weight640.80 g/mol
Exact Mass640.34
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[3-[1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-3-hydroxyhexane-2,4-dione
SMILESCOc1cc(CCC(=O)C(O)C(=O)CC2CCC3CCCCC3C2)cc(C2c3ccnc(N)c3C=CC2(CO)Cc2ccc[n-]2)c1O
InChIInChI=1S/C38H46N3O6/c1-47-33-20-24(9-11-31(43)36(46)32(44)19-23-8-10-25-5-2-3-6-26(25)17-23)18-30(35(33)45)34-28-13-16-41-37(39)29(28)12-14-38(34,22-42)21-27-7-4-15-40-27/h4,7,12-16,18,20,23,25-26,34,36,42,45-46H,2-3,5-6,8-11,17,19,21-22H2,1H3,(H2,39,41)/q-1
InChIKeyPOEZBDJYIWBIQD-UHFFFAOYSA-N
XLogP5.14
TPSA157.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.80
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[3-[1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-3-hydroxyhexane-2,4-dione with MolForge

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Related Compounds

(4R)-1-[3-[(5R,6S)-1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione
CID 163022370
1-[3-[1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4-hydroxydodecane-3,5-dione
CID 162794635
1-[3-[1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]dodecane-3,5-dione
CID 162794592
1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione
CID 163067114
1-[3-[1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxydodecane-3,5-dione
CID 163025743
1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4,14-dihydroxytetradecane-3,5-dione
CID 163176951
(4R,5R)-4-[(1S,2R,3S)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162794792
1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4-hydroxydodecane-3,5-dione
CID 163151543
1-[3-[1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexylundecane-3,5-dione
CID 162876867
1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-14-hydroxytetradecane-3,5-dione
CID 162793476
(4R)-1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione
CID 162793859
1-[3-[(5R,6R)-1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-7,8-dihydro-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]dodecane-3,5-dione
CID 162793863

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[3-[1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-3-hydroxyhexane-2,4-dione?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[3-[1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-3-hydroxyhexane-2,4-dione (CID 163083879) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[3-[1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-3-hydroxyhexane-2,4-dione.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[3-[1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-3-hydroxyhexane-2,4-dione?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[3-[1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-3-hydroxyhexane-2,4-dione is COc1cc(CCC(=O)C(O)C(=O)CC2CCC3CCCCC3C2)cc(C2c3ccnc(N)c3C=CC2(CO)Cc2ccc[n-]2)c1O.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[3-[1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-3-hydroxyhexane-2,4-dione?
The InChIKey is POEZBDJYIWBIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N3O6/c1-47-33-20-24(9-11-31(43)36(46)32(44)19-23-8-10-25-5-2-3-6-26(25)17-23)18-30(35(33)45)34-28-13-16-41-37(39)29(28)12-14-38(34,22-42)21-27-7-4-15-40-27/h4,7,12-16,18,20,23,25-26,34,36,42,45-46H,2-3,5-6,8-11,17,19,21-22H2,1H3,(H2,39,41)/q-1.
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[3-[1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-3-hydroxyhexane-2,4-dione?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[3-[1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-3-hydroxyhexane-2,4-dione has a molecular weight of 640.80 g/mol, XLogP of 5.14, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[3-[1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-3-hydroxyhexane-2,4-dione is sourced from PubChem (CID 163083879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).