(1S,2R,3R,9R,10S,11R,12R,13S)-1-methyl-6-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-5,7-dione

C21H27N3O2 — CID 119079463

IUPAC(1S,2R,3R,9R,10S,11R,12R,13S)-1-methyl-6-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-5,7-dione
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@H]1[C@@H]4[C@H]5[C@H]6[C@@H]4[C@@]1(C)[C@@H]6[C@@H]53)C2
InChIInChI=1S/C21H27N3O2/c1-19(2)8-5-6-20(19,3)9(7-8)22-17(25)23-15-10-11-13-12(10)16(24(23)18(22)26)21(13,4)14(11)15/h8-16H,5-7H2,1-4H3/t8-,9+,10+,11-,12+,13-,14-,15+,16+,20+,21-/m0/s1
InChIKeyKFIOKJOORAWZOI-LBWVDCPVSA-N
MW353.47 g/mol
LogP2.44
Rot. Bonds1

About (1S,2R,3R,9R,10S,11R,12R,13S)-1-methyl-6-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-5,7-dione

(1S,2R,3R,9R,10S,11R,12R,13S)-1-methyl-6-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-5,7-dione (PubChem CID 119079463) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (1S,2R,3R,9R,10S,11R,12R,13S)-1-methyl-6-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-5,7-dione.

Molecular Properties

Compound Name(1S,2R,3R,9R,10S,11R,12R,13S)-1-methyl-6-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-5,7-dione
PubChem CID119079463
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(1S,2R,3R,9R,10S,11R,12R,13S)-1-methyl-6-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-5,7-dione
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@H]1[C@@H]4[C@H]5[C@H]6[C@@H]4[C@@]1(C)[C@@H]6[C@@H]53)C2
InChIInChI=1S/C21H27N3O2/c1-19(2)8-5-6-20(19,3)9(7-8)22-17(25)23-15-10-11-13-12(10)16(24(23)18(22)26)21(13,4)14(11)15/h8-16H,5-7H2,1-4H3/t8-,9+,10+,11-,12+,13-,14-,15+,16+,20+,21-/m0/s1
InChIKeyKFIOKJOORAWZOI-LBWVDCPVSA-N
XLogP2.44
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2R,3R,9R,10S,11R,12R,13S)-1-methyl-6-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-5,7-dione with MolForge

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Related Compounds

(1R,7S,9S,12R)-4-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,4,6-triazatetracyclo[7.4.0.02,6.07,12]tridecane-3,5-dione
CID 98164138
(1R,7R,8S,11S)-4-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98557113
(1S,7S,8R,11R)-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 124827122
(1R,7R,8S,9S,10R,11S)-9,10-dibromo-4-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
CID 98557427
(1S,2S,3S,9S,10R,11S,12S,13S)-1-methyl-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-5,7-dione
CID 119079407
(1R,12R,13R,14S)-17-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-15,17,19-triazapentacyclo[12.5.2.111,13.01,12.015,19]docosa-11(22),20-diene-16,18-dione
CID 125035128
(1R,12S,13R,14S)-17-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-15,17,19-triazapentacyclo[12.5.2.111,13.01,12.015,19]docosa-11(22),20-diene-16,18-dione
CID 125035126
(1S,7R,8R,19R)-4-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,4,6-triazapentacyclo[8.8.1.02,6.07,17.08,19]nonadeca-9,17-diene-3,5-dione
CID 98311757
(1R,10R,11S,17S)-17-methyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione
CID 124827155
(1S,2R,13R,14S)-17-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-15,17,19-triazapentacyclo[12.5.2.12,12.02,13.015,19]docosa-12(22),20-diene-16,18-dione
CID 125035317
(1S,2R,13S,14S)-17-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-15,17,19-triazapentacyclo[12.5.2.12,12.02,13.015,19]docosa-12(22),20-diene-16,18-dione
CID 125035316
2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 140915298

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,9R,10S,11R,12R,13S)-1-methyl-6-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-5,7-dione?
The IUPAC name of (1S,2R,3R,9R,10S,11R,12R,13S)-1-methyl-6-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-5,7-dione (CID 119079463) is (1S,2R,3R,9R,10S,11R,12R,13S)-1-methyl-6-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-5,7-dione.
What is the SMILES notation for (1S,2R,3R,9R,10S,11R,12R,13S)-1-methyl-6-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-5,7-dione?
The canonical SMILES for (1S,2R,3R,9R,10S,11R,12R,13S)-1-methyl-6-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-5,7-dione is CC1(C)[C@H]2CC[C@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@H]1[C@@H]4[C@H]5[C@H]6[C@@H]4[C@@]1(C)[C@@H]6[C@@H]53)C2.
What is the InChIKey of (1S,2R,3R,9R,10S,11R,12R,13S)-1-methyl-6-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-5,7-dione?
The InChIKey is KFIOKJOORAWZOI-LBWVDCPVSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-19(2)8-5-6-20(19,3)9(7-8)22-17(25)23-15-10-11-13-12(10)16(24(23)18(22)26)21(13,4)14(11)15/h8-16H,5-7H2,1-4H3/t8-,9+,10+,11-,12+,13-,14-,15+,16+,20+,21-/m0/s1.
What are the key properties of (1S,2R,3R,9R,10S,11R,12R,13S)-1-methyl-6-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-5,7-dione?
(1S,2R,3R,9R,10S,11R,12R,13S)-1-methyl-6-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-5,7-dione has a molecular weight of 353.47 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,9R,10S,11R,12R,13S)-1-methyl-6-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-5,7-dione is sourced from PubChem (CID 119079463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).