17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

C21H27NO2 — CID 14698127

IUPAC17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCOc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C1CCC(=O)C3
InChIInChI=1S/C21H27NO2/c1-24-17-6-4-15-10-20-18-7-5-16(23)12-21(18,19(15)11-17)8-9-22(20)13-14-2-3-14/h4,6,11,14,18,20H,2-3,5,7-10,12-13H2,1H3
InChIKeyTVSUSZBGGNVGHO-UHFFFAOYSA-N
MW325.45 g/mol
LogP3.34
Rot. Bonds3

About 17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (PubChem CID 14698127) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.

Molecular Properties

Compound Name17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
PubChem CID14698127
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCOc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C1CCC(=O)C3
InChIInChI=1S/C21H27NO2/c1-24-17-6-4-15-10-20-18-7-5-16(23)12-21(18,19(15)11-17)8-9-22(20)13-14-2-3-14/h4,6,11,14,18,20H,2-3,5,7-10,12-13H2,1H3
InChIKeyTVSUSZBGGNVGHO-UHFFFAOYSA-N
XLogP3.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The IUPAC name of 17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (CID 14698127) is 17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.
What is the SMILES notation for 17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The canonical SMILES for 17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is COc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C1CCC(=O)C3.
What is the InChIKey of 17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The InChIKey is TVSUSZBGGNVGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-24-17-6-4-15-10-20-18-7-5-16(23)12-21(18,19(15)11-17)8-9-22(20)13-14-2-3-14/h4,6,11,14,18,20H,2-3,5,7-10,12-13H2,1H3.
What are the key properties of 17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one has a molecular weight of 325.45 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is sourced from PubChem (CID 14698127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).