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

C34H45N3O5 — CID 162793863

IUPAC1-[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
SMILESCCCCCCCC(=O)CC(=O)CCc1cc(OC)c(O)c([C@@H]2c3ccnc(N)c3CC[C@@]2(CO)Cc2ccc[nH]2)c1
InChIInChI=1S/C34H45N3O5/c1-3-4-5-6-7-10-25(39)20-26(40)12-11-23-18-29(32(41)30(19-23)42-2)31-27-14-17-37-33(35)28(27)13-15-34(31,22-38)21-24-9-8-16-36-24/h8-9,14,16-19,31,36,38,41H,3-7,10-13,15,20-22H2,1-2H3,(H2,35,37)/t31-,34-/m0/s1
InChIKeyNUYQHOGESHTHLX-VBTAUBHQSA-N
MW575.75 g/mol
LogP5.83
Rot. Bonds16

About 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

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 (PubChem CID 162793863) has the molecular formula C34H45N3O5 and a molecular weight of 575.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID162793863
Molecular FormulaC34H45N3O5
Molecular Weight575.75 g/mol
Exact Mass575.34
IUPAC Name1-[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
SMILESCCCCCCCC(=O)CC(=O)CCc1cc(OC)c(O)c([C@@H]2c3ccnc(N)c3CC[C@@]2(CO)Cc2ccc[nH]2)c1
InChIInChI=1S/C34H45N3O5/c1-3-4-5-6-7-10-25(39)20-26(40)12-11-23-18-29(32(41)30(19-23)42-2)31-27-14-17-37-33(35)28(27)13-15-34(31,22-38)21-24-9-8-16-36-24/h8-9,14,16-19,31,36,38,41H,3-7,10-13,15,20-22H2,1-2H3,(H2,35,37)/t31-,34-/m0/s1
InChIKeyNUYQHOGESHTHLX-VBTAUBHQSA-N
XLogP5.83
TPSA138.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.75
LogP ≤ 55.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-hydroxy-3-[7-(hydroxymethyl)-7-(1H-pyrrol-2-ylmethyl)-2,12-diazatricyclo[7.3.1.05,13]trideca-1,3,5(13),8-tetraen-6-yl]-5-methoxyphenyl]dodecane-3,5-dione
CID 163040821
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-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-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
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-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-[(5-ethyl-1H-pyrrol-2-yl)methyl]-3-hydroxypropyl]-4-hydroxy-5-methoxyphenyl]dodecane-3,5-dione
CID 162794622
1-[3-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexylundecane-3,5-dione
CID 163143711
1-[4-hydroxy-3-methoxy-5-(methylaminomethyl)phenyl]decane-3,5-dione
CID 163077627
(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
(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-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexylundecane-3,5-dione
CID 162876867

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCC(=O)CC(=O)CCc1cc(OC)c(O)c([C@@H]2c3ccnc(N)c3CC[C@@]2(CO)Cc2ccc[nH]2)c1.
What is the InChIKey of 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?
The InChIKey is NUYQHOGESHTHLX-VBTAUBHQSA-N. The full InChI is InChI=1S/C34H45N3O5/c1-3-4-5-6-7-10-25(39)20-26(40)12-11-23-18-29(32(41)30(19-23)42-2)31-27-14-17-37-33(35)28(27)13-15-34(31,22-38)21-24-9-8-16-36-24/h8-9,14,16-19,31,36,38,41H,3-7,10-13,15,20-22H2,1-2H3,(H2,35,37)/t31-,34-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 575.75 g/mol, XLogP of 5.83, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162793863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).