1,7-bis[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4,4-dimethylheptane-3,5-dione

C33H46N2O6 — CID 25073858

IUPAC1,7-bis[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4,4-dimethylheptane-3,5-dione
SMILESCOc1cc(CCC(=O)C(C)(C)C(=O)CCc2cc(CN3CCCC3)c(O)c(OC)c2)cc(CN2CCCC2)c1O
InChIInChI=1S/C33H46N2O6/c1-33(2,29(36)11-9-23-17-25(21-34-13-5-6-14-34)31(38)27(19-23)40-3)30(37)12-10-24-18-26(22-35-15-7-8-16-35)32(39)28(20-24)41-4/h17-20,38-39H,5-16,21-22H2,1-4H3
InChIKeyLDKDUIFBTTUDSR-UHFFFAOYSA-N
MW566.74 g/mol
LogP5.04
Rot. Bonds14

About 1,7-bis[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4,4-dimethylheptane-3,5-dione

1,7-bis[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4,4-dimethylheptane-3,5-dione (PubChem CID 25073858) has the molecular formula C33H46N2O6 and a molecular weight of 566.74 g/mol. Its IUPAC name is 1,7-bis[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4,4-dimethylheptane-3,5-dione.

Molecular Properties

Compound Name1,7-bis[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4,4-dimethylheptane-3,5-dione
PubChem CID25073858
Molecular FormulaC33H46N2O6
Molecular Weight566.74 g/mol
Exact Mass566.34
IUPAC Name1,7-bis[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4,4-dimethylheptane-3,5-dione
SMILESCOc1cc(CCC(=O)C(C)(C)C(=O)CCc2cc(CN3CCCC3)c(O)c(OC)c2)cc(CN2CCCC2)c1O
InChIInChI=1S/C33H46N2O6/c1-33(2,29(36)11-9-23-17-25(21-34-13-5-6-14-34)31(38)27(19-23)40-3)30(37)12-10-24-18-26(22-35-15-7-8-16-35)32(39)28(20-24)41-4/h17-20,38-39H,5-16,21-22H2,1-4H3
InChIKeyLDKDUIFBTTUDSR-UHFFFAOYSA-N
XLogP5.04
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1,7-bis[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4,4-dimethylheptane-3,5-dione with MolForge

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Related Compounds

2-[[3-[(2-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4,6-dimethoxyphenol
CID 67916657
(2E,5E)-2,5-bis[[4-hydroxy-3-methoxy-5-(piperidin-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one
CID 155927722
3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid
CID 117219368
5-[[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 155927721
2,6-bis(2,2-dimethylpropyl)-4-(piperidin-1-ylmethyl)phenol
CID 21092695
2-methoxy-4-methyl-6-(morpholin-4-ylmethyl)phenol
CID 58662167
oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane
CID 23724185
4-(3-chloro-4-hydroxy-5-methoxyphenyl)butan-2-one
CID 82184694
4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol
CID 70481407
2,6-dimethoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol
CID 82981697
1-(4-hydroxy-3-methoxyphenyl)-4,4-dimethylpentan-3-one
CID 71334151
[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methanol
CID 46785371

Frequently Asked Questions

What is the IUPAC name of 1,7-bis[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4,4-dimethylheptane-3,5-dione?
The IUPAC name of 1,7-bis[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4,4-dimethylheptane-3,5-dione (CID 25073858) is 1,7-bis[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4,4-dimethylheptane-3,5-dione.
What is the SMILES notation for 1,7-bis[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4,4-dimethylheptane-3,5-dione?
The canonical SMILES for 1,7-bis[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4,4-dimethylheptane-3,5-dione is COc1cc(CCC(=O)C(C)(C)C(=O)CCc2cc(CN3CCCC3)c(O)c(OC)c2)cc(CN2CCCC2)c1O.
What is the InChIKey of 1,7-bis[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4,4-dimethylheptane-3,5-dione?
The InChIKey is LDKDUIFBTTUDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O6/c1-33(2,29(36)11-9-23-17-25(21-34-13-5-6-14-34)31(38)27(19-23)40-3)30(37)12-10-24-18-26(22-35-15-7-8-16-35)32(39)28(20-24)41-4/h17-20,38-39H,5-16,21-22H2,1-4H3.
What are the key properties of 1,7-bis[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4,4-dimethylheptane-3,5-dione?
1,7-bis[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4,4-dimethylheptane-3,5-dione has a molecular weight of 566.74 g/mol, XLogP of 5.04, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4,4-dimethylheptane-3,5-dione is sourced from PubChem (CID 25073858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).