(1R,12R,18R,21S)-15-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-13,15,17-triazahexacyclo[10.5.4.02,11.03,8.013,17.018,21]henicosa-2(11),3,5,7,19-pentaene-14,16-dione

C28H31N3O2 — CID 98164332

IUPAC(1R,12R,18R,21S)-15-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-13,15,17-triazahexacyclo[10.5.4.02,11.03,8.013,17.018,21]henicosa-2(11),3,5,7,19-pentaene-14,16-dione
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C4=C(c5ccccc5CC4)[C@H]3[C@@H]3C=C[C@@H]31)C2
InChIInChI=1S/C28H31N3O2/c1-27(2)16-12-13-28(27,3)21(14-16)29-25(32)30-23-18-10-11-19(18)24(31(30)26(29)33)22-17-7-5-4-6-15(17)8-9-20(22)23/h4-7,10-11,16,18-19,21,23-24H,8-9,12-14H2,1-3H3/t16-,18+,19-,21-,23-,24-,28+/m1/s1
InChIKeyATEQWOWTNPGFGE-FGHGCJKFSA-N
MW441.58 g/mol
LogP4.51
Rot. Bonds1

About (1R,12R,18R,21S)-15-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-13,15,17-triazahexacyclo[10.5.4.02,11.03,8.013,17.018,21]henicosa-2(11),3,5,7,19-pentaene-14,16-dione

(1R,12R,18R,21S)-15-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-13,15,17-triazahexacyclo[10.5.4.02,11.03,8.013,17.018,21]henicosa-2(11),3,5,7,19-pentaene-14,16-dione (PubChem CID 98164332) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is (1R,12R,18R,21S)-15-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-13,15,17-triazahexacyclo[10.5.4.02,11.03,8.013,17.018,21]henicosa-2(11),3,5,7,19-pentaene-14,16-dione.

Molecular Properties

Compound Name(1R,12R,18R,21S)-15-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-13,15,17-triazahexacyclo[10.5.4.02,11.03,8.013,17.018,21]henicosa-2(11),3,5,7,19-pentaene-14,16-dione
PubChem CID98164332
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name(1R,12R,18R,21S)-15-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-13,15,17-triazahexacyclo[10.5.4.02,11.03,8.013,17.018,21]henicosa-2(11),3,5,7,19-pentaene-14,16-dione
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C4=C(c5ccccc5CC4)[C@H]3[C@@H]3C=C[C@@H]31)C2
InChIInChI=1S/C28H31N3O2/c1-27(2)16-12-13-28(27,3)21(14-16)29-25(32)30-23-18-10-11-19(18)24(31(30)26(29)33)22-17-7-5-4-6-15(17)8-9-20(22)23/h4-7,10-11,16,18-19,21,23-24H,8-9,12-14H2,1-3H3/t16-,18+,19-,21-,23-,24-,28+/m1/s1
InChIKeyATEQWOWTNPGFGE-FGHGCJKFSA-N
XLogP4.51
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,12R,18R,21S)-15-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-13,15,17-triazahexacyclo[10.5.4.02,11.03,8.013,17.018,21]henicosa-2(11),3,5,7,19-pentaene-14,16-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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,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,10S,11S,17S)-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 124826906
(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
(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
(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,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
(1R,10R,11S,17S)-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-2,4,6,8,18,20-hexaene-13,15-dione
CID 124827129
(1S,10S,11S,17S)-3,6-dimethyl-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 98557975
1-[1-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-3H-indol-2-one
CID 11314167
4-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one
CID 155027116
(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

Frequently Asked Questions

What is the IUPAC name of (1R,12R,18R,21S)-15-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-13,15,17-triazahexacyclo[10.5.4.02,11.03,8.013,17.018,21]henicosa-2(11),3,5,7,19-pentaene-14,16-dione?
The IUPAC name of (1R,12R,18R,21S)-15-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-13,15,17-triazahexacyclo[10.5.4.02,11.03,8.013,17.018,21]henicosa-2(11),3,5,7,19-pentaene-14,16-dione (CID 98164332) is (1R,12R,18R,21S)-15-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-13,15,17-triazahexacyclo[10.5.4.02,11.03,8.013,17.018,21]henicosa-2(11),3,5,7,19-pentaene-14,16-dione.
What is the SMILES notation for (1R,12R,18R,21S)-15-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-13,15,17-triazahexacyclo[10.5.4.02,11.03,8.013,17.018,21]henicosa-2(11),3,5,7,19-pentaene-14,16-dione?
The canonical SMILES for (1R,12R,18R,21S)-15-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-13,15,17-triazahexacyclo[10.5.4.02,11.03,8.013,17.018,21]henicosa-2(11),3,5,7,19-pentaene-14,16-dione is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C4=C(c5ccccc5CC4)[C@H]3[C@@H]3C=C[C@@H]31)C2.
What is the InChIKey of (1R,12R,18R,21S)-15-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-13,15,17-triazahexacyclo[10.5.4.02,11.03,8.013,17.018,21]henicosa-2(11),3,5,7,19-pentaene-14,16-dione?
The InChIKey is ATEQWOWTNPGFGE-FGHGCJKFSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-27(2)16-12-13-28(27,3)21(14-16)29-25(32)30-23-18-10-11-19(18)24(31(30)26(29)33)22-17-7-5-4-6-15(17)8-9-20(22)23/h4-7,10-11,16,18-19,21,23-24H,8-9,12-14H2,1-3H3/t16-,18+,19-,21-,23-,24-,28+/m1/s1.
What are the key properties of (1R,12R,18R,21S)-15-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-13,15,17-triazahexacyclo[10.5.4.02,11.03,8.013,17.018,21]henicosa-2(11),3,5,7,19-pentaene-14,16-dione?
(1R,12R,18R,21S)-15-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-13,15,17-triazahexacyclo[10.5.4.02,11.03,8.013,17.018,21]henicosa-2(11),3,5,7,19-pentaene-14,16-dione has a molecular weight of 441.58 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R,18R,21S)-15-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-13,15,17-triazahexacyclo[10.5.4.02,11.03,8.013,17.018,21]henicosa-2(11),3,5,7,19-pentaene-14,16-dione is sourced from PubChem (CID 98164332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).