(1R,2S,3S,6S,16S)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione

C21H27NO2 — CID 146170299

IUPAC(1R,2S,3S,6S,16S)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione
SMILESC[C@@H]1CN2CC3CCC4=C5[C@@H](CC[C@@]56C(=O)C1C[C@H]2[C@@]36C)CC4=O
InChIInChI=1S/C21H27NO2/c1-11-9-22-10-13-3-4-14-16(23)7-12-5-6-21(18(12)14)19(24)15(11)8-17(22)20(13,21)2/h11-13,15,17H,3-10H2,1-2H3/t11-,12+,13?,15?,17+,20-,21+/m1/s1
InChIKeyCKZNTNLXBLCQDF-TWCSTFBJSA-N
MW325.45 g/mol
LogP2.99
Rot. Bonds

About (1R,2S,3S,6S,16S)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione

(1R,2S,3S,6S,16S)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione (PubChem CID 146170299) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (1R,2S,3S,6S,16S)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione.

Molecular Properties

Compound Name(1R,2S,3S,6S,16S)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione
PubChem CID146170299
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name(1R,2S,3S,6S,16S)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione
SMILESC[C@@H]1CN2CC3CCC4=C5[C@@H](CC[C@@]56C(=O)C1C[C@H]2[C@@]36C)CC4=O
InChIInChI=1S/C21H27NO2/c1-11-9-22-10-13-3-4-14-16(23)7-12-5-6-21(18(12)14)19(24)15(11)8-17(22)20(13,21)2/h11-13,15,17H,3-10H2,1-2H3/t11-,12+,13?,15?,17+,20-,21+/m1/s1
InChIKeyCKZNTNLXBLCQDF-TWCSTFBJSA-N
XLogP2.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2S,3S,6S,16S)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6S,16S)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione?
The IUPAC name of (1R,2S,3S,6S,16S)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione (CID 146170299) is (1R,2S,3S,6S,16S)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione.
What is the SMILES notation for (1R,2S,3S,6S,16S)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione?
The canonical SMILES for (1R,2S,3S,6S,16S)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione is C[C@@H]1CN2CC3CCC4=C5[C@@H](CC[C@@]56C(=O)C1C[C@H]2[C@@]36C)CC4=O.
What is the InChIKey of (1R,2S,3S,6S,16S)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione?
The InChIKey is CKZNTNLXBLCQDF-TWCSTFBJSA-N. The full InChI is InChI=1S/C21H27NO2/c1-11-9-22-10-13-3-4-14-16(23)7-12-5-6-21(18(12)14)19(24)15(11)8-17(22)20(13,21)2/h11-13,15,17H,3-10H2,1-2H3/t11-,12+,13?,15?,17+,20-,21+/m1/s1.
What are the key properties of (1R,2S,3S,6S,16S)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione?
(1R,2S,3S,6S,16S)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione has a molecular weight of 325.45 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6S,16S)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione is sourced from PubChem (CID 146170299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).