(1S,2S,6R,7S)-8-methyl-4-(4-pentoxyphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione

C21H24N2O4 — CID 162812923

IUPAC(1S,2S,6R,7S)-8-methyl-4-(4-pentoxyphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
SMILESCCCCCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3C(=O)N2C)cc1
InChIInChI=1S/C21H24N2O4/c1-3-4-5-12-27-14-8-6-13(7-9-14)23-20(25)17-15-10-11-16(18(17)21(23)26)22(2)19(15)24/h6-11,15-18H,3-5,12H2,1-2H3/t15-,16-,17-,18-/m0/s1
InChIKeyRSXRKAGCCDDONS-XSLAGTTESA-N
MW368.43 g/mol
LogP2.39
Rot. Bonds6

About (1S,2S,6R,7S)-8-methyl-4-(4-pentoxyphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione

(1S,2S,6R,7S)-8-methyl-4-(4-pentoxyphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione (PubChem CID 162812923) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (1S,2S,6R,7S)-8-methyl-4-(4-pentoxyphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione.

Molecular Properties

Compound Name(1S,2S,6R,7S)-8-methyl-4-(4-pentoxyphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
PubChem CID162812923
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(1S,2S,6R,7S)-8-methyl-4-(4-pentoxyphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
SMILESCCCCCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3C(=O)N2C)cc1
InChIInChI=1S/C21H24N2O4/c1-3-4-5-12-27-14-8-6-13(7-9-14)23-20(25)17-15-10-11-16(18(17)21(23)26)22(2)19(15)24/h6-11,15-18H,3-5,12H2,1-2H3/t15-,16-,17-,18-/m0/s1
InChIKeyRSXRKAGCCDDONS-XSLAGTTESA-N
XLogP2.39
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4S,7S,7aR)-2-(4-pentoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 163140584
[4-[(1R,2S,6R,7S)-8-methyl-3,5,9-trioxo-4,8-diazatricyclo[5.2.2.02,6]undec-10-en-4-yl]phenyl] acetate
CID 95241490
4-(4-chlorophenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 4598419
(1R,2R,6R,7R)-4-(4-hexoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98766855
(15R,19S)-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 162806072
(1S,2R,6R,7S)-4-(4-butoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 162821075
(1R,2S,6S,7R)-4-(4-benzylphenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 163130384
(1S,2S,6S,7S)-8-methyl-4-(4-naphthalen-1-ylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 163151734
(3aR,4S,7R,7aR)-2-(4-ethoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98171061
(1S,8R,15R,19S)-4,11-ditert-butyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione
CID 98169535
(15R,19S)-1-ethyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 163177659
1-ethyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 71675731

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S)-8-methyl-4-(4-pentoxyphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The IUPAC name of (1S,2S,6R,7S)-8-methyl-4-(4-pentoxyphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione (CID 162812923) is (1S,2S,6R,7S)-8-methyl-4-(4-pentoxyphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione.
What is the SMILES notation for (1S,2S,6R,7S)-8-methyl-4-(4-pentoxyphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The canonical SMILES for (1S,2S,6R,7S)-8-methyl-4-(4-pentoxyphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione is CCCCCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3C(=O)N2C)cc1.
What is the InChIKey of (1S,2S,6R,7S)-8-methyl-4-(4-pentoxyphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The InChIKey is RSXRKAGCCDDONS-XSLAGTTESA-N. The full InChI is InChI=1S/C21H24N2O4/c1-3-4-5-12-27-14-8-6-13(7-9-14)23-20(25)17-15-10-11-16(18(17)21(23)26)22(2)19(15)24/h6-11,15-18H,3-5,12H2,1-2H3/t15-,16-,17-,18-/m0/s1.
What are the key properties of (1S,2S,6R,7S)-8-methyl-4-(4-pentoxyphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
(1S,2S,6R,7S)-8-methyl-4-(4-pentoxyphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione has a molecular weight of 368.43 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S)-8-methyl-4-(4-pentoxyphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione is sourced from PubChem (CID 162812923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).