(1R,7S)-4-[4-[[4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C33H42N2O4 — CID 11295506

IUPAC(1R,7S)-4-[4-[[4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1CC(CC2CCC(N3C(=O)C4C(C3=O)[C@H]3C=C[C@@H]4C3)C(C)C2)CCC1N1C(=O)C2C(C1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C33H42N2O4/c1-16-11-18(3-9-24(16)34-30(36)26-20-5-6-21(14-20)27(26)31(34)37)13-19-4-10-25(17(2)12-19)35-32(38)28-22-7-8-23(15-22)29(28)33(35)39/h5-8,16-29H,3-4,9-15H2,1-2H3/t16?,17?,18?,19?,20-,21+,22-,23+,24?,25?,26?,27?,28?,29?
InChIKeyZOLVAJOEBQQKPL-GGFPVGRJSA-N
MW530.71 g/mol
LogP4.60
Rot. Bonds4

About (1R,7S)-4-[4-[[4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,7S)-4-[4-[[4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 11295506) has the molecular formula C33H42N2O4 and a molecular weight of 530.71 g/mol. Its IUPAC name is (1R,7S)-4-[4-[[4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,7S)-4-[4-[[4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID11295506
Molecular FormulaC33H42N2O4
Molecular Weight530.71 g/mol
Exact Mass530.31
IUPAC Name(1R,7S)-4-[4-[[4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1CC(CC2CCC(N3C(=O)C4C(C3=O)[C@H]3C=C[C@@H]4C3)C(C)C2)CCC1N1C(=O)C2C(C1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C33H42N2O4/c1-16-11-18(3-9-24(16)34-30(36)26-20-5-6-21(14-20)27(26)31(34)37)13-19-4-10-25(17(2)12-19)35-32(38)28-22-7-8-23(15-22)29(28)33(35)39/h5-8,16-29H,3-4,9-15H2,1-2H3/t16?,17?,18?,19?,20-,21+,22-,23+,24?,25?,26?,27?,28?,29?
InChIKeyZOLVAJOEBQQKPL-GGFPVGRJSA-N
XLogP4.60
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.71
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,7S)-4-[4-[[4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

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Related Compounds

(1R,2R,6R,7R)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124776064
(1R,2S,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98310907
(1R,2S,6S,7S)-4-cyclododecyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 26975003
(1R,2R,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124784947
(1R,2S,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98104406
(7S)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 134858401
(1R,2R,6R,7R)-4-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124711200
(1R,2S,6R,7S)-4-hydroxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541657
(1R,2S,6R,7R)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124833190
(1S,2R,6S,7R)-4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722784
(1R,2R,6R,7S)-4-[2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11860892
4-[(4S)-4-methoxypyrrolidin-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 61350762

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-4-[4-[[4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,7S)-4-[4-[[4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 11295506) is (1R,7S)-4-[4-[[4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,7S)-4-[4-[[4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,7S)-4-[4-[[4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC1CC(CC2CCC(N3C(=O)C4C(C3=O)[C@H]3C=C[C@@H]4C3)C(C)C2)CCC1N1C(=O)C2C(C1=O)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,7S)-4-[4-[[4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is ZOLVAJOEBQQKPL-GGFPVGRJSA-N. The full InChI is InChI=1S/C33H42N2O4/c1-16-11-18(3-9-24(16)34-30(36)26-20-5-6-21(14-20)27(26)31(34)37)13-19-4-10-25(17(2)12-19)35-32(38)28-22-7-8-23(15-22)29(28)33(35)39/h5-8,16-29H,3-4,9-15H2,1-2H3/t16?,17?,18?,19?,20-,21+,22-,23+,24?,25?,26?,27?,28?,29?.
What are the key properties of (1R,7S)-4-[4-[[4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,7S)-4-[4-[[4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 530.71 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-4-[4-[[4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 11295506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).