(1S,11R,12S,22R)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene-11,22-diol

C22H20N2O2 — CID 102058607

IUPAC(1S,11R,12S,22R)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene-11,22-diol
SMILESCn1c2c(c3ccccc31)[C@@H]1[C@@H](c3c(n(C)c4ccccc34)[C@@H]1O)[C@H]2O
InChIInChI=1S/C22H20N2O2/c1-23-13-9-5-3-7-11(13)15-17-18(21(25)19(15)23)16-12-8-4-6-10-14(12)24(2)20(16)22(17)26/h3-10,17-18,21-22,25-26H,1-2H3/t17-,18-,21-,22-/m1/s1
InChIKeyJJEJEVHJIPPLBG-MCEIDBOGSA-N
MW344.41 g/mol
LogP3.63
Rot. Bonds

About (1S,11R,12S,22R)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene-11,22-diol

(1S,11R,12S,22R)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene-11,22-diol (PubChem CID 102058607) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is (1S,11R,12S,22R)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene-11,22-diol.

Molecular Properties

Compound Name(1S,11R,12S,22R)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene-11,22-diol
PubChem CID102058607
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Name(1S,11R,12S,22R)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene-11,22-diol
SMILESCn1c2c(c3ccccc31)[C@@H]1[C@@H](c3c(n(C)c4ccccc34)[C@@H]1O)[C@H]2O
InChIInChI=1S/C22H20N2O2/c1-23-13-9-5-3-7-11(13)15-17-18(21(25)19(15)23)16-12-8-4-6-10-14(12)24(2)20(16)22(17)26/h3-10,17-18,21-22,25-26H,1-2H3/t17-,18-,21-,22-/m1/s1
InChIKeyJJEJEVHJIPPLBG-MCEIDBOGSA-N
XLogP3.63
TPSA50.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,11R,12S,22R)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene-11,22-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11R,12S,22R)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene-11,22-diol?
The IUPAC name of (1S,11R,12S,22R)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene-11,22-diol (CID 102058607) is (1S,11R,12S,22R)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene-11,22-diol.
What is the SMILES notation for (1S,11R,12S,22R)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene-11,22-diol?
The canonical SMILES for (1S,11R,12S,22R)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene-11,22-diol is Cn1c2c(c3ccccc31)[C@@H]1[C@@H](c3c(n(C)c4ccccc34)[C@@H]1O)[C@H]2O.
What is the InChIKey of (1S,11R,12S,22R)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene-11,22-diol?
The InChIKey is JJEJEVHJIPPLBG-MCEIDBOGSA-N. The full InChI is InChI=1S/C22H20N2O2/c1-23-13-9-5-3-7-11(13)15-17-18(21(25)19(15)23)16-12-8-4-6-10-14(12)24(2)20(16)22(17)26/h3-10,17-18,21-22,25-26H,1-2H3/t17-,18-,21-,22-/m1/s1.
What are the key properties of (1S,11R,12S,22R)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene-11,22-diol?
(1S,11R,12S,22R)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene-11,22-diol has a molecular weight of 344.41 g/mol, XLogP of 3.63, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,12S,22R)-9,20-dimethyl-9,20-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-2(10),3,5,7,13(21),14,16,18-octaene-11,22-diol is sourced from PubChem (CID 102058607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).