(1S,9S,16R)-17-(cyclopropylmethyl)-16-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-4,13-diol

C21H23NO2 — CID 122197492

IUPAC(1S,9S,16R)-17-(cyclopropylmethyl)-16-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-4,13-diol
SMILESC[C@@H]1[C@H]2c3cc(O)ccc3C[C@@H](c3ccc(O)cc32)N1CC1CC1
InChIInChI=1S/C21H23NO2/c1-12-21-18-9-15(23)5-4-14(18)8-20(22(12)11-13-2-3-13)17-7-6-16(24)10-19(17)21/h4-7,9-10,12-13,20-21,23-24H,2-3,8,11H2,1H3/t12-,20+,21+/m1/s1
InChIKeyGXNJOCLYRNNHQL-NSZCRDCNSA-N
MW321.42 g/mol
LogP3.94
Rot. Bonds2

About (1S,9S,16R)-17-(cyclopropylmethyl)-16-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-4,13-diol

(1S,9S,16R)-17-(cyclopropylmethyl)-16-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-4,13-diol (PubChem CID 122197492) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (1S,9S,16R)-17-(cyclopropylmethyl)-16-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-4,13-diol.

Molecular Properties

Compound Name(1S,9S,16R)-17-(cyclopropylmethyl)-16-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-4,13-diol
PubChem CID122197492
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(1S,9S,16R)-17-(cyclopropylmethyl)-16-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-4,13-diol
SMILESC[C@@H]1[C@H]2c3cc(O)ccc3C[C@@H](c3ccc(O)cc32)N1CC1CC1
InChIInChI=1S/C21H23NO2/c1-12-21-18-9-15(23)5-4-14(18)8-20(22(12)11-13-2-3-13)17-7-6-16(24)10-19(17)21/h4-7,9-10,12-13,20-21,23-24H,2-3,8,11H2,1H3/t12-,20+,21+/m1/s1
InChIKeyGXNJOCLYRNNHQL-NSZCRDCNSA-N
XLogP3.94
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,9S,16R)-17-(cyclopropylmethyl)-16-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-4,13-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,16R)-17-(cyclopropylmethyl)-16-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-4,13-diol?
The IUPAC name of (1S,9S,16R)-17-(cyclopropylmethyl)-16-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-4,13-diol (CID 122197492) is (1S,9S,16R)-17-(cyclopropylmethyl)-16-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-4,13-diol.
What is the SMILES notation for (1S,9S,16R)-17-(cyclopropylmethyl)-16-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-4,13-diol?
The canonical SMILES for (1S,9S,16R)-17-(cyclopropylmethyl)-16-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-4,13-diol is C[C@@H]1[C@H]2c3cc(O)ccc3C[C@@H](c3ccc(O)cc32)N1CC1CC1.
What is the InChIKey of (1S,9S,16R)-17-(cyclopropylmethyl)-16-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-4,13-diol?
The InChIKey is GXNJOCLYRNNHQL-NSZCRDCNSA-N. The full InChI is InChI=1S/C21H23NO2/c1-12-21-18-9-15(23)5-4-14(18)8-20(22(12)11-13-2-3-13)17-7-6-16(24)10-19(17)21/h4-7,9-10,12-13,20-21,23-24H,2-3,8,11H2,1H3/t12-,20+,21+/m1/s1.
What are the key properties of (1S,9S,16R)-17-(cyclopropylmethyl)-16-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-4,13-diol?
(1S,9S,16R)-17-(cyclopropylmethyl)-16-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-4,13-diol has a molecular weight of 321.42 g/mol, XLogP of 3.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,16R)-17-(cyclopropylmethyl)-16-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-4,13-diol is sourced from PubChem (CID 122197492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).