15-[(2-hydroxy-5-methoxyphenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid

C27H29NO6 — CID 133079035

IUPAC15-[(2-hydroxy-5-methoxyphenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
SMILESCOc1ccc(O)c(CN2CCOCCOc3ccc(C(=O)O)cc3Cc3cccc(c3)C2)c1
InChIInChI=1S/C27H29NO6/c1-32-24-6-7-25(29)23(16-24)18-28-9-10-33-11-12-34-26-8-5-21(27(30)31)15-22(26)14-19-3-2-4-20(13-19)17-28/h2-8,13,15-16,29H,9-12,14,17-18H2,1H3,(H,30,31)
InChIKeyARRMYMXRXSERLC-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.10
Rot. Bonds4

About 15-[(2-hydroxy-5-methoxyphenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid

15-[(2-hydroxy-5-methoxyphenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid (PubChem CID 133079035) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is 15-[(2-hydroxy-5-methoxyphenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid.

Molecular Properties

Compound Name15-[(2-hydroxy-5-methoxyphenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
PubChem CID133079035
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Name15-[(2-hydroxy-5-methoxyphenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
SMILESCOc1ccc(O)c(CN2CCOCCOc3ccc(C(=O)O)cc3Cc3cccc(c3)C2)c1
InChIInChI=1S/C27H29NO6/c1-32-24-6-7-25(29)23(16-24)18-28-9-10-33-11-12-34-26-8-5-21(27(30)31)15-22(26)14-19-3-2-4-20(13-19)17-28/h2-8,13,15-16,29H,9-12,14,17-18H2,1H3,(H,30,31)
InChIKeyARRMYMXRXSERLC-UHFFFAOYSA-N
XLogP4.10
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 15-[(2-hydroxy-5-methoxyphenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid with MolForge

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Related Compounds

15-[(3,4-difluorophenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
CID 155994854
15-(oxan-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
CID 133079683
15-[(4-propoxyphenyl)methyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
CID 133080487
2-(4-methoxyphenyl)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone
CID 110068390
2-[methyl-[15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]acetic acid
CID 110072790
[15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]-pyrrolidin-1-ylmethanone
CID 110072590
2-fluoro-6-[(5-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)methyl]phenol
CID 110063182
(3-methoxyphenyl)-(5-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)methanone
CID 110074967
N-(oxan-4-yl)-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072596
N-(1-methylpiperidin-4-yl)-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072597
N-[(4-ethoxyphenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072462
N-(2-methylpropyl)-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072593

Frequently Asked Questions

What is the IUPAC name of 15-[(2-hydroxy-5-methoxyphenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid?
The IUPAC name of 15-[(2-hydroxy-5-methoxyphenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid (CID 133079035) is 15-[(2-hydroxy-5-methoxyphenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid.
What is the SMILES notation for 15-[(2-hydroxy-5-methoxyphenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid?
The canonical SMILES for 15-[(2-hydroxy-5-methoxyphenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid is COc1ccc(O)c(CN2CCOCCOc3ccc(C(=O)O)cc3Cc3cccc(c3)C2)c1.
What is the InChIKey of 15-[(2-hydroxy-5-methoxyphenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid?
The InChIKey is ARRMYMXRXSERLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO6/c1-32-24-6-7-25(29)23(16-24)18-28-9-10-33-11-12-34-26-8-5-21(27(30)31)15-22(26)14-19-3-2-4-20(13-19)17-28/h2-8,13,15-16,29H,9-12,14,17-18H2,1H3,(H,30,31).
What are the key properties of 15-[(2-hydroxy-5-methoxyphenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid?
15-[(2-hydroxy-5-methoxyphenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid has a molecular weight of 463.53 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[(2-hydroxy-5-methoxyphenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid is sourced from PubChem (CID 133079035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).