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

C25H37NO3 — CID 67519185

IUPAC[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3
InChIInChI=1S/C25H37NO3/c1-3-7-18(8-4-2)24(27)29-17-28-20-11-10-19-15-23-21-9-5-6-12-25(21,13-14-26-23)22(19)16-20/h10-11,16,18,21,23,26H,3-9,12-15,17H2,1-2H3/t21-,23+,25+/m0/s1
InChIKeySFUNUZCBUXTYQG-QQKQFIJSSA-N
MW399.58 g/mol
LogP5.13
Rot. Bonds8

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

[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2-propylpentanoate (PubChem CID 67519185) has the molecular formula C25H37NO3 and a molecular weight of 399.58 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-propylpentanoate.

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-propylpentanoate
PubChem CID67519185
Molecular FormulaC25H37NO3
Molecular Weight399.58 g/mol
Exact Mass399.28
IUPAC Name[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3
InChIInChI=1S/C25H37NO3/c1-3-7-18(8-4-2)24(27)29-17-28-20-11-10-19-15-23-21-9-5-6-12-25(21,13-14-26-23)22(19)16-20/h10-11,16,18,21,23,26H,3-9,12-15,17H2,1-2H3/t21-,23+,25+/m0/s1
InChIKeySFUNUZCBUXTYQG-QQKQFIJSSA-N
XLogP5.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-propylpentanoate?
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-propylpentanoate (CID 67519185) is [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2-propylpentanoate.
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-propylpentanoate?
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-propylpentanoate is CCCC(CCC)C(=O)OCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3.
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-propylpentanoate?
The InChIKey is SFUNUZCBUXTYQG-QQKQFIJSSA-N. The full InChI is InChI=1S/C25H37NO3/c1-3-7-18(8-4-2)24(27)29-17-28-20-11-10-19-15-23-21-9-5-6-12-25(21,13-14-26-23)22(19)16-20/h10-11,16,18,21,23,26H,3-9,12-15,17H2,1-2H3/t21-,23+,25+/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-propylpentanoate?
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2-propylpentanoate has a molecular weight of 399.58 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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-propylpentanoate is sourced from PubChem (CID 67519185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).