(1R,2S,6S,10S,13R)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-16(19)-ene-9,15,20-trione

C21H25NO3 — CID 166445438

IUPAC(1R,2S,6S,10S,13R)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-16(19)-ene-9,15,20-trione
SMILESC[C@@H]1CN2C(=O)[C@H]3CC[C@@H]4CC(=O)C5=C4[C@@]4(CC5)C(=O)C1CC2[C@@]34C
InChIInChI=1S/C21H25NO3/c1-10-9-22-16-8-13(10)18(24)21-6-5-12-15(23)7-11(17(12)21)3-4-14(19(22)25)20(16,21)2/h10-11,13-14,16H,3-9H2,1-2H3/t10-,11-,13?,14-,16?,20-,21+/m1/s1
InChIKeyOYCNSUITUXTROE-NMXOGPKUSA-N
MW339.44 g/mol
LogP2.52
Rot. Bonds

About (1R,2S,6S,10S,13R)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-16(19)-ene-9,15,20-trione

(1R,2S,6S,10S,13R)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-16(19)-ene-9,15,20-trione (PubChem CID 166445438) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (1R,2S,6S,10S,13R)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-16(19)-ene-9,15,20-trione.

Molecular Properties

Compound Name(1R,2S,6S,10S,13R)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-16(19)-ene-9,15,20-trione
PubChem CID166445438
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(1R,2S,6S,10S,13R)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-16(19)-ene-9,15,20-trione
SMILESC[C@@H]1CN2C(=O)[C@H]3CC[C@@H]4CC(=O)C5=C4[C@@]4(CC5)C(=O)C1CC2[C@@]34C
InChIInChI=1S/C21H25NO3/c1-10-9-22-16-8-13(10)18(24)21-6-5-12-15(23)7-11(17(12)21)3-4-14(19(22)25)20(16,21)2/h10-11,13-14,16H,3-9H2,1-2H3/t10-,11-,13?,14-,16?,20-,21+/m1/s1
InChIKeyOYCNSUITUXTROE-NMXOGPKUSA-N
XLogP2.52
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2S,6S,10S,13R)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-16(19)-ene-9,15,20-trione with MolForge

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Related Compounds

(1R,2S,3R,5R,6S,10S,16R,19S)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13-ene-15,20-dione
CID 11624005
daphnilongeranins B
CID 11645544
2,6-Dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13-ene-15,20-dione
CID 73033308
(1R,2S,3R,5R,6S,10S,16R,19R)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13-ene-15,20-dione
CID 162917875
2,6-Dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione
CID 73040594
(1R,2S,6S,10S,16R,19S)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13-ene-15,20-dione
CID 134938766
(2S,6S,11R,12S)-2,12-dimethyl-11-prop-2-enyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-9-ene-5,15-dione
CID 134959947
(1R,2S,6S,10S,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 134960065
(2S,6S,12S)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-10-ene-5,9,15-trione
CID 134961781
(1S,9S,13S,17R)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-2(6)-ene-3,10,18-trione
CID 134961783
(1S,9S,13S,14R,16R,17R)-13,17-dimethyl-11-azapentacyclo[12.3.1.02,6.09,17.011,16]octadec-2(6)-ene-3,10,18-trione
CID 139125753
(1R,2S,3S,6S,16R,19S)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13-ene-15,20-dione
CID 146170298

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,10S,13R)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-16(19)-ene-9,15,20-trione?
The IUPAC name of (1R,2S,6S,10S,13R)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-16(19)-ene-9,15,20-trione (CID 166445438) is (1R,2S,6S,10S,13R)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-16(19)-ene-9,15,20-trione.
What is the SMILES notation for (1R,2S,6S,10S,13R)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-16(19)-ene-9,15,20-trione?
The canonical SMILES for (1R,2S,6S,10S,13R)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-16(19)-ene-9,15,20-trione is C[C@@H]1CN2C(=O)[C@H]3CC[C@@H]4CC(=O)C5=C4[C@@]4(CC5)C(=O)C1CC2[C@@]34C.
What is the InChIKey of (1R,2S,6S,10S,13R)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-16(19)-ene-9,15,20-trione?
The InChIKey is OYCNSUITUXTROE-NMXOGPKUSA-N. The full InChI is InChI=1S/C21H25NO3/c1-10-9-22-16-8-13(10)18(24)21-6-5-12-15(23)7-11(17(12)21)3-4-14(19(22)25)20(16,21)2/h10-11,13-14,16H,3-9H2,1-2H3/t10-,11-,13?,14-,16?,20-,21+/m1/s1.
What are the key properties of (1R,2S,6S,10S,13R)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-16(19)-ene-9,15,20-trione?
(1R,2S,6S,10S,13R)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-16(19)-ene-9,15,20-trione has a molecular weight of 339.44 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,10S,13R)-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-16(19)-ene-9,15,20-trione is sourced from PubChem (CID 166445438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).