(1R,2R,6S,7S)-4-(2-chlorophenyl)-1-methyl-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

C31H26ClNO3 — CID 26476988

IUPAC(1R,2R,6S,7S)-4-(2-chlorophenyl)-1-methyl-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12
InChIInChI=1S/C31H26ClNO3/c1-3-18-31-24(20-14-8-5-9-15-20)23(19-12-6-4-7-13-19)30(2,29(31)36)25-26(31)28(35)33(27(25)34)22-17-11-10-16-21(22)32/h4-17,25-26H,3,18H2,1-2H3/t25-,26+,30-,31+/m0/s1
InChIKeyHUGFLTZMVAYXOU-KNWZFJHESA-N
MW496.01 g/mol
LogP6.45
Rot. Bonds5

About (1R,2R,6S,7S)-4-(2-chlorophenyl)-1-methyl-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

(1R,2R,6S,7S)-4-(2-chlorophenyl)-1-methyl-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 26476988) has the molecular formula C31H26ClNO3 and a molecular weight of 496.01 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-(2-chlorophenyl)-1-methyl-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

Compound Name(1R,2R,6S,7S)-4-(2-chlorophenyl)-1-methyl-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
PubChem CID26476988
Molecular FormulaC31H26ClNO3
Molecular Weight496.01 g/mol
Exact Mass495.16
IUPAC Name(1R,2R,6S,7S)-4-(2-chlorophenyl)-1-methyl-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12
InChIInChI=1S/C31H26ClNO3/c1-3-18-31-24(20-14-8-5-9-15-20)23(19-12-6-4-7-13-19)30(2,29(31)36)25-26(31)28(35)33(27(25)34)22-17-11-10-16-21(22)32/h4-17,25-26H,3,18H2,1-2H3/t25-,26+,30-,31+/m0/s1
InChIKeyHUGFLTZMVAYXOU-KNWZFJHESA-N
XLogP6.45
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,6S,7R)-4-(4-ethoxyphenyl)-1-methyl-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98152324
(1R,2R,6S,7S)-4-(3-bromophenyl)-1-methyl-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 9497684
(1S,2S,6R,7R)-1-ethyl-4-(2-methoxyphenyl)-7-methyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 40632021
(1R,2S,6R,7R)-4-(3-chloro-2-methylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98118939
(1S,2R,6R,7R)-1,7-diethyl-4-(2-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 26476983
(1S,2S,6R,7R)-1,7-dimethyl-4-naphthalen-1-yl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 9497679
(15R,19R)-17-(2-chlorophenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40573589
(1S,2S,6S,7R)-4-(2-chlorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98068623
4-(2-chlorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 2833387
(1R,2S,6S,7S)-1,7-diethyl-4-(2-fluorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98229310
(1R,2S,6R,7R)-4-(2,3-dimethylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98118941
(1S,2R,6R,7R)-1-ethyl-7-methyl-4-(4-nitrophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 27266907

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4-(2-chlorophenyl)-1-methyl-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The IUPAC name of (1R,2R,6S,7S)-4-(2-chlorophenyl)-1-methyl-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 26476988) is (1R,2R,6S,7S)-4-(2-chlorophenyl)-1-methyl-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.
What is the SMILES notation for (1R,2R,6S,7S)-4-(2-chlorophenyl)-1-methyl-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The canonical SMILES for (1R,2R,6S,7S)-4-(2-chlorophenyl)-1-methyl-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12.
What is the InChIKey of (1R,2R,6S,7S)-4-(2-chlorophenyl)-1-methyl-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The InChIKey is HUGFLTZMVAYXOU-KNWZFJHESA-N. The full InChI is InChI=1S/C31H26ClNO3/c1-3-18-31-24(20-14-8-5-9-15-20)23(19-12-6-4-7-13-19)30(2,29(31)36)25-26(31)28(35)33(27(25)34)22-17-11-10-16-21(22)32/h4-17,25-26H,3,18H2,1-2H3/t25-,26+,30-,31+/m0/s1.
What are the key properties of (1R,2R,6S,7S)-4-(2-chlorophenyl)-1-methyl-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
(1R,2R,6S,7S)-4-(2-chlorophenyl)-1-methyl-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 496.01 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4-(2-chlorophenyl)-1-methyl-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 26476988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).