[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;butanedioic acid

C26H37NO7 — CID 67519244

IUPAC[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;butanedioic acid
SMILESCC(C)(C)C(=O)OCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3.O=C(O)CCC(=O)O
InChIInChI=1S/C22H31NO3.C4H6O4/c1-21(2,3)20(24)26-14-25-16-8-7-15-12-19-17-6-4-5-9-22(17,10-11-23-19)18(15)13-16;5-3(6)1-2-4(7)8/h7-8,13,17,19,23H,4-6,9-12,14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/t17-,19+,22+;/m0./s1
InChIKeyUWIUCJVPGSJMLK-IOQGVJNZSA-N
MW475.58 g/mol
LogP3.89
Rot. Bonds6

About [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;butanedioic acid

[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;butanedioic acid (PubChem CID 67519244) has the molecular formula C26H37NO7 and a molecular weight of 475.58 g/mol. Its IUPAC name is [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;butanedioic acid.

Molecular Properties

Compound Name[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;butanedioic acid
PubChem CID67519244
Molecular FormulaC26H37NO7
Molecular Weight475.58 g/mol
Exact Mass475.26
IUPAC Name[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;butanedioic acid
SMILESCC(C)(C)C(=O)OCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3.O=C(O)CCC(=O)O
InChIInChI=1S/C22H31NO3.C4H6O4/c1-21(2,3)20(24)26-14-25-16-8-7-15-12-19-17-6-4-5-9-22(17,10-11-23-19)18(15)13-16;5-3(6)1-2-4(7)8/h7-8,13,17,19,23H,4-6,9-12,14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/t17-,19+,22+;/m0./s1
InChIKeyUWIUCJVPGSJMLK-IOQGVJNZSA-N
XLogP3.89
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;butanedioic acid?
The IUPAC name of [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;butanedioic acid (CID 67519244) is [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;butanedioic acid.
What is the SMILES notation for [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;butanedioic acid?
The canonical SMILES for [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;butanedioic acid is CC(C)(C)C(=O)OCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3.O=C(O)CCC(=O)O.
What is the InChIKey of [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;butanedioic acid?
The InChIKey is UWIUCJVPGSJMLK-IOQGVJNZSA-N. The full InChI is InChI=1S/C22H31NO3.C4H6O4/c1-21(2,3)20(24)26-14-25-16-8-7-15-12-19-17-6-4-5-9-22(17,10-11-23-19)18(15)13-16;5-3(6)1-2-4(7)8/h7-8,13,17,19,23H,4-6,9-12,14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/t17-,19+,22+;/m0./s1.
What are the key properties of [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;butanedioic acid?
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;butanedioic acid has a molecular weight of 475.58 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;butanedioic acid is sourced from PubChem (CID 67519244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).